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wuli8

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Originally posted by study163 at 2010-06-20 14:55:28:
好东西,收藏之

推荐几个你知道的大牛,谢谢
…………
31楼2010-06-20 16:06:30
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fzuvivi

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hedaors(金币+10):感谢分享 2010-06-21 13:38:51
【老师姓名】(必填):zi-kui Liu
【主页地址】:(必填)http://www.matse.psu.edu/fac/profiles/liu.htm
【目前单位】(选填)PHASES RESEARCH LAB OF PENNSTATE  
【发表文章】(选填)
June 2, 2010
Carl Brubaker (MS, 2002) received the 2009-2010 Metallurgical Engineering Assistant's Award from the Philadelphia ASM chapter.

May 7, 2010
Guang Sheng received the 2009 Chinese Government Award for Outstanding Graduate Student Aboard.

May 4, 2010
Yi Wang’s Yphon paper is featured on the web site of Institute of Physics at http://iopscience.iop.org/0953-8984/labtalk-article/42532

May 4, 2010
Arkapol Saengdeejing successfully passed his comprehensive exam. Congratulations

April 28, 2010
Zhi-Gang Mei successfully passed his comprehensive exam. Congratulations

April 22, 2010
Both Swetha Ganeshan and James Saal successfully passed their comprehensive exams. Congratulations.

April 19, 2010
Both DongEung Kim and James Saal received the Graduate Research Excellence Award.

April 19, 2010
Chelsey Zacherl won second place in the Materials Science and Engineering Graduate Research Poster Competition.

April 19, 2010
Abdelaziz Elmadani won the first place in Materials Science and Engineering Undergraduate Research Poster Competition.

April 6, 2010
Chelsey Zacherl received an Honorable Mention from the 2010 National Science Foundation Graduate Research Fellowship Program.

April 5, 2010
Bradley Hasek successfully defended his master thesis on “Thermodynamic modeling and first-principles calculations of the Cr-Hf-Y ternary system”

March 29, 2010
DongEung Kim and Arkapol Saengdeejing received a grant from the Stiftelse för tillämpad termodynamik (Foundation for Applied Thermodynamics) to participate in the CALPHAD conference this year in Jeju, Korea.

March 28, 2010
Guang Sheng received a third place award in the 2010 Graduate Exhibition of Penn State.

March 5, 2010
Chelsey Zacherl passed the candidacy exam.

Feb. 27, 2010
Guang Sheng received TMS EMPMD best graduate poster award in TMS 2010 Annual Meeting at Seattle, WA

Jan. 21, 2010
Arkapol Saengdeejing received the CALPHAD Scholarship for attending the meeting in Jeju, Korea.

Jan. 7, 2010
Congratulations to Yan Ling and Justin Savrock for being on the Fall 2009 Dean’s List

Dec. 17, 2009
James Saal received the TMS Student Travel Grant to attend the TMS annual meeting in Seattle in Feb. 2010.

Dec. 16, 2009
Dr. Liu visited Jingxian Zhang (PhD, 2007) and his colleagues at Carpenter Technology at Reading, PA.

Dec. 15, 2009
Laura Jean Lucca received a Student Leader Scholarship through the Penn State Division of Student Affairs.  This scholarship is in recognition of her work as Secretary with The College of Earth and Mineral Sciences Student Council over the past three years.

Nov. 28, 2009
Congratulations to Priya and Venkateswara Rao Manga for their son Venkat Shivank born in the afternoon at State College.

Nov. 28, 2009
Dr. Liu participated at the dinner and dance party at Paxion, PA, by Bill Golumbfskie (PhD, 2005) to celebrate his wedding on Oct. 16 at Minnesota.

Nov. 5, 2009
Manjeera Mantina (PhD, 2008) gave birth to her son Prahalada today. Congratulations.

Nov. 2, 2009
We had a great time at MS & T 2009 with 3 research associates/postdoc, 10 graduate students, and 4 undergraduate students from our group presented at the meeting, giving total 19 presentations.  We also met our alumni Raymundo Arroyave and Bill Golumbfskie.

Nov. 1, 2009
Laura Schell was elected to Trustee of National Keramos.

Oct. 16, 2009
Laura Jean Lucca on the cover of ASM International member journal, Vol. 167, No. 10

Oct. 4, 2009
Dr. Liu met Dongwon Shin at the USAMP project meeting in Detroit.  Dongwon received the Weinberg fellowship at ORNL and will join ORNL in the near future.

Sept. 28, 2009
Dr. Liu visited Carpenter Technology where Jingxian Zhang is working.

Sept. 16, 2009
Both Guang Sheng and Chelsey Zacherl received honorable mention award in 2009-2010 EMS Graduate student poster exhibition

July 22, 2009
The SEEMS group advised by Sung Hoon Lee won the first place this year.

July 16, 2009
Laura Jean received the TMS Light Metals Division Scholarship.  This scholarship is awarded to full-time students majoring in materials science and engineering with an emphasis on traditional and emerging light metals.  Laura Jean will be traveling to Seattle in February to be presented with the award.

July 15, 2009
Laura Jean received the George A. Roberts Scholarship through the ASM Foundation.  This award will be presented at the ASM Luncheon at the MS&T Conference in Pittsburgh in October.

June 19, 2009
Weiming Feng successfully defended her PhD thesis on “Phase-field models of microstructure evolution and new numerical strategies”.

June 1, 2009
Laura Jean received the Charles W. Finkl Fund Scholarship.  This award is given through the Forging Industry Educational and Research Foundation.

April 22, 2009
Jingxian Zhang (PhD, 2007) accepted a position at Carpenter Technology in Reading, PA.

April 20, 2009
The Phases Research Lab poster, designed by James Saal and Chelsey Zacherl, wins the first place in graduate research poster competition.

April 12, 2009
Laura Jean Lucca received the ASM Philadelphia Liberty Bell Chapter's Scholarship for the third time and will be awarded in May at their monthly dinner.

April 3, 2009
Congratulations to Taeyi Choi and DongEung Kim for their son, David, born last night.

April 2, 2009
Bill Golumbfskie (PhD, 2005) now works at Naval Surface Warfare Center, Carderock Division, West Bethesda, Maryland.

April 1, 2009
Congratulations to Yan Li and Jingxian Zhang (PhD, 2007) for their daughter, Chloe, born today.

March 27, 2009
Guang Sheng passed his comprehensive exam.

March 25, 2009
Both Swetha Ganeshan and Guang Sheng received the Kennametal Fellowship Award.

March 22, 2009
Laura Jean Lucca was awarded with the College of Earth and Mineral Sciences Ellen Steidle Achievement Award for Juniors.  This award is given to a Junior student who has been particularly active in advancing the welfare and improvement of the College and its student body.

March 9, 2009
James Saal received a grant from the Stiftelse för tillämpad termodynamik (Foundation for Applied Thermodynamics) to participate in the CALPHAD-conference in Prague in May 2009

March 6, 2009
Zhi-Gang Mei successfully passed the candidacy exam.

March 5, 2009
Hui Zhang and Guang Sheng will get married in April 2009.

March 3, 2009
Laura Jean Lucca received the Charles and Sharon Bell Scholarship for Citizenship and Leadership.  This is a Penn State award that recognizes students who give leadership and citizenship to the community.

January 29, 2009
James Saal received the CALPHAD Scholarship for attending the CALPHAD meeting in Prague in May 2009.

January 17, 2009
PRL alumna, Mei Yang (MS, 2006), will start her PhD program at Worcester Polytechnic Institute with Prof. Sisson.

January 10, 2009
Sung Hoon Lee is getting married this month.

December 11, 2008
Guang Sheng received the TMS student travel grant for attending the TMS 2009 Annual Meeting at San Francisco.

December 8, 2008
Carl Brubaker (MS, 2002) now works at Stork Materials Technology, Newtown, PA

November, 24, 2008
James Saal received the Bayer International Travel Grant for attending the CALPHAD meeting in Prague in May 2009.

November 10, 2008
Laura Jean Lucca was elected to the 2008/2009 Undergraduate Research Fellows in the department.

October 15, 2008
Guang Sheng received a Graduate Excellence in Materials Science (GEMS) sapphire award at the Materials Science and Technology 2008 Meeting in Pittsburgh, PA, given by the Basic Science Division of the American Ceramic Society.

October 7, 2008
Following alumni were at the MS & T meeting: Raymundo Arroyave, Melissa Marshall, Dongwon Shin, Shengjun Zhang, along with many from Penn State.

October 7, 2008
Brad Hasek was awarded a FeMET Scholarship from AISI for his active academic achievements and interest in the iron and steel industry.

October 6, 2008
Laura Jean Lucca was awarded the John M. Haniak Scholarship at MS&T 2008, which is given to an outstanding undergraduate member of ASM International at the junior or senior level who demonstrates exemplary academic and personal achievements, as well as interest in metallurgy or materials science and engineering.

August 25, 2008
Chelsey Zacherl was awarded the 2008/2009 Anne C. Wilson Graduate Student Fellowship from the College of Earth and Mineral Sciences, which recognizes outstanding students enrolled in the College of Earth and Mineral Sciences.

July 10, 2008
Manjeera Mantina successfully defended her PhD thesis on “First-principles Methodology for Diffusion Coefficients in Pure Metals and Dilute Alloys”

June 23, 2008
James Saal received the NASA Space Grant Fellowship for the 2008-09 and 2009-10 academic years from the Pennsylvania Space Grant Consortium.

June 2, 2008
Laura Jean Lucca received the ASM International Philadelphia Liberty Bell Chapter Scholarship and the Charles W. Finkl Fund Scholarship.

April 27, 2008
Yan (Anne) Ling and Laura Jean Lucca were elected to the 2007/2008 Undergraduate Research Fellows in the department, http://www.matse.psu.edu/UG/cur/ugCur.htm (scroll to the bottom), http://www.phases.psu.edu/gallery/album03/2008_URFs

April 26, 2008
Zi-Kui Liu received the Wilson Award for Excellence in Research, College of Earth and Mineral Science, Pennsylvania State University. http://www.ems.psu.edu/research/Research/wilsonresearch.htm, http://www.matse.psu.edu/news/stories/Wilson%20Awards%202008.html, http://www.matse.psu.edu/news/docs/2008%20Wilson%20Program.pdf

April 26, 2008
Laura Jean Lucca received the Charles and Sharon Bell Scholarship for Citizen and Leadership Award, a University wide award at Penn State.

April 14, 2008
Manjeera Mantina led our first paper accepted for publication in Physical Review Letters: LC11234: First principles calculations of self-diffusion coefficients. Vol. 100, 2008, 215901, http://dx.doi.org/10.1103/PhysRevLett.100.215901

April 13, 2008
Soon Il Lee received The American Ceramic Society Spriggs Phase Equilibria Award for the paper “Modified Phase Diagram for the Barium Oxide-Titanium Dioxide System for the Ferroelectric Barium Titanate” published in the Journal of The American Ceramic Society 90 [8] 2589-2594 (2007). http://dx.doi.org/10.1111/j.1551-2916.2007.01794.x

April 12, 2008
First Phases Research Lab Retreat at Toftrees, http://www.phases.psu.edu/gallery/album57

April 11, 2008
Matt Benzio joined Rolls Royce Energy Systems in Mt. Vernon, OH.  The facility manufactures and packages power turbines and compressors for natural gas pipelines.  Matt worked for his BS in our lab in 2004.  We wish him good luck in the new position.

April 11, 2008
Hui Zhang successfully passed her comprehensive exam today.

April 3, 2008
Jingxian Zhang received the Academic Excellence Award of the Intercollege Graduate Program in MatSE.

March 28, 2008
Zi-Kui Liu visited Raymundo Arroyave at the Department of Mechanical Engineering, Texas A & M University. Raymundo was with us from April 2004 to July 2006.

March 17, 2008
Hui Zhang received the Kennametal Fellow award, http://www.matse.psu.edu/news/stories/Kennametal%202008.html

March 14, 2008
Following alumni were at the TMS meeting: Raymundo Arroyave, Chao Jiang, Tao Wang, Jingxian Zhang, Shengjun Zhang, along with Yi Wang and Swetha Ganeshan from Penn State, http://www.phases.psu.edu/gallery/album56

March 12, 2008
Zi-Kui Liu became a member of the TMS Board of Directors, http://www.tms.org/Society/government/board/Liu.html

March 7, 2008
DongEung Kim successfully passed the Candidacy Exam.

March 1, 2008
Zi-Kui Liu is elected as a Chang Jiang Chair Professor of Central South University by China Ministry of Education, http://www.cksp.edu.cn/news/6/6-20080220-218.htm, http://www.matse.psu.edu/news/stories/Chang%20Jiang%20Chair.html

February 10, 2008
Shunli Shang received the Rustum and Della Roy Innovation in Materials Research Award (http://www.gradsch.psu.edu/curre ... tresrecipients.cfm)

[ Last edited by wuli8 on 2010-6-21 at 10:35 ]
32楼2010-06-21 10:29:49
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guohuazhong

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小木虫(金币+0.5):给个红包,谢谢回帖交流
wuli8(金币+10):感谢分享 2010-06-23 15:13:38
【老师姓名】(必填):Chen Xiang-Rong
【主页地址】:(必填)http://jamp.scu.edu.cn/chenxiangrong/
【目前单位】(选填)四川大学
【发表文章】(选填)
Hong-Ling Cui, Guang-Fu Ji, Xiang-Rong Chen *, Qing-Ming Zhang, Dong-Qing Wei, Feng Zhao, Phase transitions and mechanical properties of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in different crystal phases by molecular dynamics simulation, J. Chem. Eng. Data, accepted

Cui-E Hu, Zhao-Yi Zeng, Lin Zhang, Xiang-Rong Chen, Ling-Cang Cai, Dario Alfè, Theoretical investigation of the high pressure structure, lattice dynamics, phase transition and thermal equation of state of titanium metal, J. Appl. Phys. 107 (2010) 093509

Cui-E Hu, Zhao-Yi Zeng, Lin Zhang, Xiang-Rong Chen *, Ling-Cang Cai, Phase transition and thermodynamics of thorium from first-principles calculations, Solid State Commun. 150 (2010) 293

Hong-Ling Cui, Guang-Fu Ji, Xiang-Rong Chen, Wei-Hua Zhu, Feng Zhao, Ya Wen, Dong-Qing Wei, First-principles study of high-pressure behavior of solid β-HMX, J. Phys. Chem. A 114 (2010) 1082

Zhao-Yi Zeng, Cui-E Hu, Ling-Cang Cai, Xiang-Rong Chen *, Fu-Qian Jing, Lattice dynamics and thermodynamics of molybdenum from first-principles calculations, J. Phys. Chem. B 114 (2010) 298

Zhong-Li Liu, Ling-Cang Cai, Xiang-Rong Chen, Qiang Wu, Fu-Qian Jing, Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity, J. Phys.: Condens. Matter  21 (2009) 095408

Xiao-Feng Li, Guang-Fu Ji, Feng Zhao, Xiang-Rong Chen *, Dario Alfè, First-principles calculations of elastic and electronic properties of NbB2 under pressure, J. Phys.: Condens. Matter  21 (2009) 025505

Yan-Jun Hao, Lin Zhang, Xiang-Rong Chen, Ling-Cang Cai, Qiang Wu, Dario Alfè, Ab initio calculations thermodynamics and phase diagram of zirconium, Phys. Rev. B 78 (2008) 134101

Zhao-Yi Zeng, Cui-E Hu, Xiang-Rong Chen *, Ling-Cang Cai, Fu-Qian Jing , Magnetism and phase transition of iron under pressure, J. Phys.: Condens. Matter  20 (2008) 425217

Wei Zhang, Xiang-Rong Chen *, Ling-Cang Cai, Fu-Qian Jing, Elastic and electronic properties of perovskite type superconductor MgCNi3 under pressure, J. Phys.: Condens. Matter 20 (2008) 325228

Yan-Jun Hao, Lin Zhang, Xiang-Rong Chen *, Ying-Hua Li, Hong-Liang He, Phase transition and elastic constants of zirconium from first-principles calculations, J. Phys.: Condens. Matter 20 (2008) 235230

Zhong-Li Liu, Ling-Cang Cai, Xiang-Rong Chen *, Fu-Qian Jing, Melting curve of tantalum under pressure from molecular dynamics simulations, Phys. Rev. B 77 (2008) 024103

Ke Liu, Xiao-Lin Zhou, Xiang-Rong Chen *, Zhu Wen-Jun, Structural and elastic properties of AlB2 compound via first-principles calculations, Physica B  388 (2007) 213

Ye Deng, Ou-He Jia, Xiang-Rong Chen *, Jun Zhu, Elastic constants and phase transition of CaO from first-principles calculations, Physica B  392 (2007) 229

Hua-Zhong Guo, Xiang-Rong Chen*, Jie Gao, Single electron transport driven by surface acoustic waves in quasi-one-dimensional channel, Phys. Lett. A  359 (2006) 157

Xiang-Rong Chen, Xiao-Feng Li , Ling-Cang Cai, Jun Zhu, Pressure induced phase transition in ZnS, Solid State Commun. 139 (2006) 246

Xiao-Feng Li, Xiang-Rong Chen *, Chuan-Min Meng, Guang-Fu Ji, Ab initio calculations of elastic constants and thermodynamic properties of Li2O under high temperatures and pressures, Solid State Commun.  139 (2006) 197

Jun Zhu, Yu-Ping Lu, Xiang-Rong Chen *, Yan Cheng, Ab initio study for the intermolecular interaction potential surface of Ar-N2 complex, Euro. Phys. J. D 33 (2005) 43

Lai-Yu Lu, Xiang-Rong Chen *, Yan Cheng, Jian-Zhou Zhao, Transition phase and thermodynamic properties of GaN via first-principles calculations, Solid State Commun. 136 (2005) 152

Hai-Yan Wang, Xiang-Rong Chen *, Wen-Jun Zhu, Yan Cheng, Structural and elastic properties of MgB2 under high pressure, Phys. Rev. B 72 (2005) 172502

Xiang-Rong Chen, Yu-Lin Bai, Jun Zhu, Xiang-Dong Yang, Intermolecular interaction potentials of methane dimer from local density approximation, Phys. Rev. A 69 (2004) 034701

Xiang-Rong Chen, Yu-Lin Bai, Xiao-Lin Zhou, Xiang-Dong Yang, First-principles simulations for structures and optical spectra of carbon cluster C8, Chem. Phys. Lett. 380 (2003) 330

Yu-Lin Bai,  Xiang-Rong Chen *, Xiang-Dong Yang, Xiao-Lin Zhou, Time-dependent local density approximation calculations for absorption spectra of small sulfur clusters, J. Phys. B: At. Mol. Opt. Phys. 36 (2003) 4511

Xiang-Rong Chen, Atsushi Oshiyama, Susumu Okada, Scanning tunneling microscopy images of argon monolayer on a monolayer graphite surface, Chem. Phys. Lett. 371 (2003) 528

Xiang-Rong Chen, Atsushi Oshiyama, Susumu Okada, First-principles calculation of scanning tunneling microscopy images of Kr adsorbed on a monolayer graphite surface, Phys. Rev. B 67 (2003) 033408
33楼2010-06-23 14:56:40
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lvjian8596

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zzy870720z(金币+10):谢谢分享 2010-06-29 08:19:46
绝对大牛,对DFT发展做了很多贡献,发展了超导体的密度泛函理论!
【老师姓名】E. K. U. Gross
【主页地址】http://users.physik.fu-berlin.de/~ag-gross/
【目前单位】Director at the Max Planck Institute of Microstructure Phsics, Halle.
【发表文章】http://users.physik.fu-berlin.de/~ag-gross/publications.html 发表文献的链接
34楼2010-06-28 20:30:04
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wuli8

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zzy870720z(金币+5):辛苦了,谢谢转载 2010-09-14 08:45:29
先贴老前辈一代,现在已退休或快退休的老先生,他们为国内第一原理计算开创了天地并培样众多优秀的人才,他们的一些学生现在是国内这一领域的骨干。:
(通过web of science检索和追寻这一辈老先生在80年代初发的文章)

王鼎盛(中科院物理所), 在1980年初就在美国西北大学A. J. Freeman组进修。一直开展LAPW方法的工作以及磁性物理的计算。中科院院士。
http://hre.iphy.ac.cn/ability/rjcwds.asp
http://prb.aps.org/abstract/PRB/v24/i6/p3092_1

张开明 (复旦物理系),1980年就开始开展扩展休克的方法研究半导体表面。现已退休。比较简单的介绍的网页:
http://baike.baidu.com/view/320067.htm
http://avspublications.org/jvst/resource/1/jvstal/v17/i1/p506_s1

叶令 (复旦物理系).上个世纪80年代在A. J. Freeman组进修第一原理计算。现已退休。 简单的介绍:http://youa.baidu.com/item/2dabc5d843fd110bde18310f
http://avspublications.org/jvst/resource/1/jvstal/v17/i1/p506_s1
http://prl.aps.org/abstract/PRL/v53/i17/p1673_1
http://prb.aps.org/abstract/PRB/v39/i14/p10144_1

曹培林 (浙江大学物理系) 上个世纪80年代在A. J. Freeman组进修第一原理计算。现已退休。http://physics.zju.edu.cn/pw/phycaopl/fuye/caopeilinjianjie.htm
http://prb.aps.org/abstract/PRB/v25/i4/p2124_1

郑庆琪 (中科院合肥固体物理所)上个世纪80年代在A. J. Freeman组进行进修第一原理计算。现已退休。http://theory.issp.ac.cn/chenyuan/qingqi.htm
http://prb.aps.org/abstract/PRB/v30/i8/p4146_1

黄美纯(厦门大学物理系)上个世纪80年代在A. J. Freeman组进修第一原理计算。。现已退休。http://pmee.xmu.edu.cn/tech/huangmc.htm
http://prb.aps.org/abstract/PRB/v37/i7/p3489_1

(在A.J.Freeman组进修过的老前辈们回国后开展了LAPW方法的发展,特别是发展LMTO-ASA方法)

王崇愚(清华大学物理系)  中科院院士。http://sourcedb.cas.cn/sourcedb_ ... 090624_1808243.html
顾秉林(清华大学物理系)  中科院院士。在丹麦读博士期间,就开展了电子结构方面的工作。http://www.tsinghua.edu.cn/chn/xxjs/gbl.htm

王广厚(南京大学物理系) 团簇体系的第一原理计算。其专著《团簇物理学》。http://www.hudong.com/wiki/%E7%8E%8B%E5%B9%BF%E5%8E%9A

姚凯伦(华中科技大学物理系),早期工作基于模型哈密顿展开工作,2003年之后开始开展第一原理的计算工作。
http://prb.aps.org/abstract/PRB/v29/i7/p4071_1

http://prb.aps.org/abstract/PRB/v29/i7/p4071_1
本文来自: 小木虫论坛 http://muchong.com/bbs/viewthread.php?tid=2023441&page=2&fpage=1
本文来自: 小木虫论坛 http://muchong.com/bbs/viewthread.php?tid=2023441&page=2&fpage=1
本文来自: 小木虫论坛 http://muchong.com/bbs/viewthread.php?tid=2023441&page=2&fpage=1
…………
35楼2010-08-31 22:04:36
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gavinliu7390

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小木虫(金币+0.5):给个红包,谢谢回帖交流
wuli8(金币+10):感谢 2010-09-01 07:42:48
【老师姓名】(必填):Artem R. Oganov
【主页地址】:(必填)http://mysbfiles.stonybrook.edu/~aoganov/
【目前单位】(选填)Dept. of Geosciences, Dept. of Physics and Astronomy, and New York Center for Computational Science, State University of New York at Stony Brook, Stony Brook NY 11794-2100, U.S.A
【发表文章】(选填);
Selected papers:

24. Xie Y., Oganov A.R., Ma Y. (2010). Novel structures and high pressure superconductivity of CaLi2. Phys. Rev. Lett. 104, 177005 (pdf-file, Supplementary Material).
23. Oganov A.R., Ma Y.M., Xu Y., Errea I., Bergara A., Lyakhov A.O. (2010). Exotic behavior and crystal structures of calcium under pressure. Proc. Natl. Acad. Sci.107, 1317-1320 (pdf-file, Supplementary Material).
22. Gao G., Oganov A.R., Li Z., Li P., Cui T., Bergara A., Lyakhov A.O., Ma Y., Iitaka T., Zou G. (2010). Crystal structures and superconductivity of stannane under high pressure. Proc. Natl. Acad. Sci. 107, 1317-1320 (pdf-file).
21. Zurek E., Hoffmann R., Ashcroft N.W., Oganov A.R., Lyakhov A.O. (2009). A little bit of lithium does a lot for hydrogen. Proc. Natl. Acad. Sci. 106, 17640-17643. (pdf-file, Supplementary Material).
20. Li Q., Ma Y., Oganov A.R., Wang H., Wang H., Xu Y., Cui T., Mao H.-K., Zou G. (2009). Superhard monoclinic polymorph of carbon. Phys. Rev. Lett. 102, 175506. (pdf-file).
19. Oganov A.R., Valle M. (2009). How to quantify energy landscapes of solids. J. Chem. Phys. 130, 104504. (pdf-file).
18. Ma Y., Eremets M.I., Oganov A.R., Xie Y., Trojan I., Medvedev S., Lyakhov A.O., Valle M., Prakapenka V. (2009). Transparent dense sodium. Nature 458, 182-185. (pdf-file, Supporting Online Material).
17. Martinez-Canales M., Oganov A.R., Lyakhov A., Ma Y., Bergara A. (2009). Novel structures of silane under pressure. Phys. Rev. Lett. 102, 087005. (pdf-file).
16. Ma Y., Oganov A.R., Xie Y., Li Z., Kotakoski J. (2009). Novel high pressure structures of polymeric nitrogen. Phys. Rev. Lett. 102, 065501. (pdf-file).
15. Ma Y., Wang Y., Oganov A.R. (2009). Absence of superconductivity in the novel high-pressure polymorph of MgB2. Phys. Rev. B79, 054101. (pdf-file).
14. Oganov A.R., Chen J., Gatti C., Ma Y.-Z., Ma Y.-M., Glass C.W., Liu Z., Yu T., Kurakevych O.O., Solozhenko V.L. (2009). Ionic high-pressure form of elemental boron. Nature 457, 863-867. (pdf-file, Supporting Online Material).
13. Gao G., Oganov A.R., Bergara A., Martinez-Canalez M., Cui T., Iitaka T., Ma Y., Zou G. (2008). Superconducting high pressure phase of germane. Phys. Rev. Lett. 101, 107002 (pdf-file).
12. Ma Y.-M., Oganov A.R., Glass C.W. (2007). Structure of the metallic zeta-phase of oxygen and isosymmetric nature of the epsilon-zeta phase transition: Ab initio simulations. Phys. Rev. B76, art. 064101 (pdf-file).
11. Dorogokupets P.I., Oganov A.R. (2007). Ruby, metals, and MgO as alternative pressure scales: A semiempirical description of shock-wave, ultrasonic, x-ray, and thermochemical data at high temperatures and pressures. Phys. Rev. B75, art. 024115 (pdf-file; extended PVT-tables for pressure calibration).
10. Martonák R., Donadio D., Oganov A.R., Parrinello M. (2006). Crystal structure transformations in SiO2 from classical and ab initio metadynamics. Nature Materials 5, 623-626 (pdf-file).
9. Oganov A.R., Glass C.W. (2006). Crystal structure prediction using ab initio evolutionary algorithms: principles and applications. J. Chem. Phys. 124, art. 244704 (pdf-file).
8. Ghose S., Krisch M., Oganov A.R., Beraud A., Bossak A., Gulve R., Seelaboyina R., Yang H., Saxena S.K. (2006). Lattice dynamics of MgO at high pressure: theory and experiment. Phys. Rev. Lett. 96, 035507 (pdf-file).
7. Oganov A.R., Glass C.W., Ono S. (2006). High-pressure phases of CaCO3: crystal structure prediction and experiment. Earth Planet. Sci. Lett. 241, 95-103 (pdf-file).
6. Oganov A.R., Martonák R., Laio A., Raiteri P., Parrinello M. (2005). Anisotropy of Earth’s D” layer and stacking faults in the MgSiO3 post-perovskite phase. Nature 438, 1142-1144 (pdf-file).
5. Oganov A.R., Ono S. (2005). The high pressure phase of alumina and implications for Earth’s D” layer. Proc. Natl. Acad. Sci. 102, 10828-10831 (pdf-file).
4. Oganov A.R., Gillan M.J., Price G.D. (2005). Structural stability of silica at high pressures and temperatures. Phys. Rev. B71, art. 064104 (pdf-file).
3. Oganov A.R., Ono S. (2004). Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D" layer. Nature 430, 445-448. (pdf-file).
2. Dorogokupets P.I. & Oganov A.R. (2003). Equations of state of Cu and Ag and the revised ruby pressure scale. Doklady Earth Sciences 391A, 854-857. (pdf-file)
1. Oganov A.R., Brodholt J.P., Price G.D. (2001).  The elastic constants of MgSiO3 perovskite at pressures and temperatures of the Earth's mantle. Nature 411, 934-937. (pdf-file).
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【老师姓名】(必填):Dario Alfè
【主页地址】:(必填)http://www.homepages.ucl.ac.uk/~ucfbdxa/
【目前单位】(选填)University College London ,
Gower Street, London, WC1E 6BT, UK.
【发表文章】(选填);108.  D. Alfè and M.J. Gillan "Ab initio statistical mechanics of surface adsorption and desorption: II. Nuclear quantum effects", Journal of Chemical Physics, accepted.

2010

107. D. Alfè, "Iron at Earth's Core Conditions from First Principles Calculations", Book Series: Reviews in Mineralogy & Geochemistry, 107,337-354 (2010).

106. Cui-E Hu, Zhao-Yi Zeng, Lin Zhang, Xiang-Rong Chen, Ling-Cang Cai, and D. Alfè, "Theoretical investigation of the high pressure structure, lattice dynamics, phase transition and thermal equation of state of titanium metal", Journal of Applied Physics, 107, 093509 (2010).

105. E. R. Hernandez, A. Rodriguez-Prieto, A. Bergara and D. Alfè, "First principles simulations of lithium melting: Stability of the bcc phase close to melting", Physical Review Letters, 104 185701 1-4 (2010).

104. E. Golfetto, A. Baraldi, M. Pozzo, D. Alfè, A. Sala, P. Lacovig, E. Vesselli, G. Comelli, R. Rosei, S. Lizzit, "Determining the Chemical Reactivity Trends of Pd/Ru(0001) Pseudomorphic Overlayers: Core Level Shift Measurements and DFT Calculations", The Journal of Physics Chemistry, 114 436-441 (2010).

103. A. Cote, L. Vocadlo, D. Dobson, D. Alfè, J. P. Brodholt, "Ab initio lattice dynamics calculations on the combined effect of temperature and silicon on the stability of different iron phases in the Earth's inner core", Physics of the Earth and Planetary Interiors, 178 2-7 (2010).

2009

102. L. Li, J. P. Brodholt, D. Alfè, "Structure and elasticity of hydrous ringwoodite: A first principle investigation", Physics of the Earth and Planetary Interiors, 177 103-115 (2009).

101. P. Lacovig, M. Pozzo, D. Alfè, P. Vilmercati, A. Baraldi, and S. Lizzit, "Growth of dome-shaped carbon nanoislands on Ir(111): the intermediate between carbidic clusters and quasi free-standing graphene", Physical Review Letters, 103 166101 1-4 (2009). (Editor's suggestion); J. O. Sofo and R. D. Diehl, "Geodesic carbon nanodomes", Viewpoint article, Physics 2, 84 (2009).

100. S. J. Nolan, M. J. Gillan, D. Alfè, N. L. Allan and F. R. Manby, "Calculation of properties of crystalline lithium hydride using correlated wavefunction theory", Physical Review B, 80 165109 1-7 (2009).

99. E. Sola, and D. Alfè , "Melting of iron under Earth's core conditions from quantum Monte Carlo free energy calculations", Physical Review Letters, 103 078501 1-4 (2009).

98. J. Ma, D. Alfè, A. Michaelides and E. G. Wang, "Stone-Wales defects in graphene and other planar sp2-bonded materials",Physical Review B, 80 033407 1-4 (2009).

97. C. Cazorla, D. Alfè, and M. J. Gillan, "Melting properties of a simple tight-binding model of transition metals: I. The region of half-filled d-band", Journal of Chemical Physics, 130 174707 1-10 (2009).

96. J. Ma, D. Alfè, A. Michaelides and E. G. Wang, "The water-benzene interaction: insight from electronic structure theories", Journal of Chemical Physics, 130 154303 (2009).

95. D. Alfè, "PHON: A program to calculate phonons using the small displacement method", Computer Physics Communication, 180 2622-2633 (2009).

94. L. Li, D. J. Weidner, J. P. Brodholt, D. Alfè, G. D. Price, "Ab initio molecular dynamics study of elasticity of akimotoite MgSiO3 at mantle conditions", Physics of the Earth and Planetary Interiors, 173 115-120 (2009).

93. S. Binnie, E. Sola, D. Alfè and M. J. Gillan, "Benchmarking DFT surface energies with Quantum Monte Carlo", Molecular Simulation, 35 609-612 (2009) doi: 10.1080/08927020802635145.

92. D. Alfè, "Temperature of the inner-core boundary of the Earth: Melting of iron at high pressure from first-principles coexistence simulations", Physical Review B (Rapids), 79 060101(R) 1-4 (2009). (Editor's suggestion)

91. M. Pozzo and D. Alfè, "Hydrogen Dissociation and Diffusion on Transition Metal(=Ti,Zr,V,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) Surfaces", International Journal of Hydrogen Energy, 34 1922-1930 (2009).

90. M. Pozzo and D. Alfè, "The role of steps on the dissociation of H2 on Mg(0001)", Journal of Physics: Condensed Matter, 21, 095004 1-4 (2009).

89. E. Sola, J.P. Brodholt and D. Alfè, "Equation of state of hexagonal closed packed iron under Earth's core conditions from quantum Monte Carlo calculations", Physical Review B, 79, 024107 1-6 (2009).

88. X. F. Li, G. Ji, F. Zhao, X.R. Chen, and D. Alfè, "First-principles calculations of elastic and electronic properties of NbB$_2$ under pressure", Journal of Physics: Condensed Matter, 21, 025505 1-7 (2009).

2008

87. C. Cazorla, S. Binnie, D. Alfè, and M. J. Gillan, "Effect of the exchange-correlation energy and temperature on the generalised phase diagram of the 4d transition metals", High Pressure Research, 28 449-453 (2008).

86. M. Pozzo and D. Alfè, "Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations", Physical Review B, 78 245313 1-5 (2008).

85. S. Khakshouri, D. Alfè, and D. M. Duffy, "Development of an electron-temperature dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation", Physical Review B, 78 224304 1-11 (2008).

84. L. Vocadlo, I. G. Wood, M. J. Gillan, J. Brodholt, D. P. Dobson, G. D. Price and D. Alfè, "The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain", Physics of the Earth and Planetary Interiors, 170,  52-59 (2008).

83. Yan-Jun Hao, Lin Zhang, Xiang-Rong Chen, Ling-Cang Cai, Qiang Wu, and D. Alfè, "Ab initio calculations of the thermodynamics and phase diagram of zirconium", Physical Review B, 78,  134101 1-4 (2008).

82. C. Cazorla, D. Alfè, and M. J. Gillan, "Comment on ``Molybdenum at high pressure and temperature: Melting from another solid phase''", Physical Review Letters, 101,  049601 (2008).

81. S. Taioli, C. Cazorla, M. J. Gillan and D. Alfè, "Ab initio melting curve and principal Hugoniot of tantalum", Journal of Physics: Conference Series, 121,  012010 1-8 (2008).

80. C. Cazorla, M. J. Gillan, S. Taioli and D. Alfè, "Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio calculations", Journal of Physics: Conference Series, 121,  012009 1-8 (2008).

79. M. J. Gillan, D. Alfè, S. de Gironcoli and F. R. Manby "High precision calculation of Hartree-Fock energy of crystals", Journal of Computational Chemistry, 29,  2098-2106 (2008).

78. C. Cazorla, D. Alfè and M. J. Gillan, "Zero-temperature generalized phase diagram of the 4d transition metals under pressure", Physical Review B 77,  224103 1-11 (2008).

77. L. Vocadlo, I. G. Wood, D. Alfè and G. D. Price, "Ab initio calculations on the free energy and high P-T elasticity of face centred-cubic iron", Earth and Planetary Science Letters 268,  444-449 (2008).

76. M. Pozzo and D. Alfè, "Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations", Physical Review B, 77, 104103 1-8 (2008).

75. M. Pozzo and D. Alfè, A. Amieiro, S. French and A. Pratt, "Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces", Journal of Chemical Physics, 128, 094703 1-11 (2008). (Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)

74. S. Ono, J. P. Brodholt, D. Alfè, M. Alfredsson, G. D. Price, "Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl", Journal of Applied Physics, 103, 023510 1-5 (2008).

2007

73. D. Alfè, "Theory & Practice - The Ab Initio Treatment of High Pressure & Temperature Mineral Properties & Behaviour", Shubert, G (ed.) Treatise on Geophysics, Volume 2, Oxford: Elsevier Ltd., pp359-388 (2007).

72. H. Kobayashi, J. Umemura, Y. Kazekami, N. Sakai, D. Alfè, Y. Ohishi, Y. Yoda, "Pressure-induced amorphization of CuFeS_2 studied by 57Fe nuclear resonant inelastic scattering", Physical Review B, 76, 134108 1-6 (2007).

71. D. Alfè and M. J. Gillan, "Ab initio statistical mechanics of surface adsorption and desorption: I. H_2O on MgO(001) at low coverage", Journal of Chemical Physics, 127, 114709 1-12 (2007). (Copyright (2007) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics) Also published in Virtual Journal of Nanoscale Science and Technology, 1 October 2007.

70. D. Alfè, G. D. Price, M. J. Gillan,  "Temperature and composition of the Earth's core ", Contemporary Physics, 48, 63-80 (2007).

69. D. Alfè, "Ideal solution theory", in "Encyclopedia of geomagnetism and paleomagnetism", D. Gubbins and E. Herrero-Bervera (eds.), Kluwer Academic Publishers, pp408-411 (2007).

68.F. Nimmo and D. Alfè, "Properties and evolution of the Earth's core and geodynamo", in "Advances in Earth Science: From Earthquakes to Global Warming (Royal Society Series on Advances in Science) ", P. R. Sammons and J. M. T. Thompson (eds.), Imperial College Press, pp167-210 (2007).

67. S. Taioli, C. Cazorla, M. J. Gillan and D. Alfè,"Melting curve of tantalum from first principles", Physical Review B, 75, 214103 1-9 (2007).

66. C. Cazorla, S. Taioli, M. J. Gillan and D. Alfè,"Ab initio melting curve of molybdenum by the phase coexistence method", Journal of Chemical Physics, 126, 194502 1-12 (2007). (Copyright (2007) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)

65. M. Pozzo, G. Carlini, R. Rosei and D. Alfè, "A comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations", Journal of Chemical Physics, 126, 164706 1-12 (2007). (Copyright (2007) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics) Also published in Virtual Journal of Nanoscale Science and Technology, 4 May 2007.

2006

64. F. Manby, D. Alfè and M. J. Gillan, "Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride", Physical Chemistry Chemical Physics, 8, 5178-5180 (2006).

63. S. Metha, G. D. Price and D. Alfè, "Ab initio thermodynamics and phase diagram of solid magnesium: A comparison of the LDA and GGA", Journal of Chemical Physics, 125, 194507 1-7 (2006). (Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)

62. L. Li, D. J. Weidner, J. P. Brodholt, D. Alfè, G. D. Price, "Elasticity of  Ringwoodite at mantle conditions", Physics of the Earth and Planetary interiors, 157, 181-187 (2006).

61. D. Alfè  and M. J. Gillan, "Absolute rate of thermal desorption from first-principles simulation", Journal of Physics: Condensed Matter, 18,  L451-L457 (2006). (listed among the JOP Top papers in 2006).

60. D. Alfè  and M. J. Gillan, "The energetics of oxide surfaces by quantum Monte Carlo", Journal of Physics: Condensed Matter, 18,  L435-L440 (2006). (listed among the JOP Top papers in 2006).

59. M. J. Gillan, D. Alfè, J. P. Brodholt, L. Vocadlo and G. D. Price, "First-principles modelling of Earth and planetary materials at high pressures and temperatures", Reports on  Progress in Physics,  69,  2365-2441 (2006).

58. L. Li, D. J. Weidner, J.P. Brodholt, D. Alfè, G. D. Price, R. Caracas , and R. Wentzcovitch, "Phase stability of CaSiO3 perovskite at high pressure and temperature: insights from ab-initio molecular dynamics", Physics of the Earth and Planetary interiors, 155, 260-268 (2006).

57. L. Li, D. J. Weidner, J. P. Brodholt, D. Alfè, G. D. Price, R. Caracas, and R. Wentzcovitch, "Elasticity of CaSiO3 perovskite at high pressure and high temperature", Physics of the Earth and Planetary interiors,  155, 249-259 (2006).

56. S. Ostanin,  D. Alfè, D. Dobson, L. Vocadlo, J. P. Brodholt, G. D.  Price, "Ab-initio study of the phase separation of argon in molten iron at high pressure", Geophysical Research Letters, 33, L06303 (2006).

2005

55. C. Grazioli, D. Alfè, M. Veronese, S. Turchini, C. Carbone, S. R. Krishnakumar, S. S. Gupta, D. D. Sarma, N. Bonini, A. Dal Corso and S. Baroni, "Spin flop ordering from frustrated ferro-/antiferromagnetic interactions: a combined theoretical and exprimental study of a MnFe(110) monolayer", Physical Review Letters, 95, 11703 (2005).

54.  C. M. S. Gannarelli,  D. Alfè  and M. J. Gillan, "The axial ratio of hcp iron at the conditions of the Earth's inner core",  Physics of the Earth and Planetary Interiors, 152, 67-77 (2005).

53.  S. Wells, D. Alfè, L. Blanchard, J. Brodholt, M. Calleja, R. Catlow, D. Price, R. Tyler, K. Wright, "Ab-initio simulations of magnetic iron sulphides", Molecular Simulation, 31, 379-384 (2005).

52.  D. Alfè, M. Alfredsson, J. Brodholt, M. J. Gillan M. D. Towler, R. J. Needs, "Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO", Physical Review B, 72, 014114 (2005).

51. D. Dobson, J. Mecklenburgh,  D. Alfè,  I. Wood, and M. Daymond, "A new belt-type apparatus for neutron-based rheological measurements at gigapascal pressures", High Pressure research, 25, 107-118 (2005).

50. D. Alfè , "The melting curve of MgO from first principles simulations", Physical Review Letters, 94, 235701 (2005).

49. D. Alfè and M. J. Gillan, "Schottky defect formation energy in MgO calculated by diffusion Monte Carlo", Physical Review B (Rapids), 71, 220101 (2005).

2004

48. D. Alfè, M. J. Gillan, M. D. Towler, R. J. Needs, "The diamond and the beta-tin crystal structures of Si studied with Quantum Monte Carlo calculations", Physical Review B, 70, 214102 (2004).

47. G. D. Price, D. Alfè, L. Vocadlo, M. J. Gillan,  "The Earth's core: an approach from first principles", in "The State of the Planet: Frontiers and Challenges in Geophysics", AGU Geophysical Monograph Series, Editors R. S. J. Sparks and C. J. Hawksworth, 150 (2004).

46. P. Martin,  L. Vocadlo, D. Alfè, G. D. Price, "An ab initio study of the relative stabilities and equations of state of Fe3S Polymorphs", Mineralogical Magazine, 68, 813-817 (2004).

45. H. Kobayashi, T. Kamimura, D. Alfè, W. Sturhahan, J. Zhao, E. E. Alp, " Phonon density of states and compression behavior in iron sulfide under pressure", Physical Review Letters, 93, 195503 (2004).

44. D. Alfè  and M. J. Gillan,  "An efficient localized basis set for quantum Monte Carlo calculations on condensed matter" , Physical Review B (Rapids), 70, 161101 (2004).

43. D. Alfè, G. D. Price, M. J. Gillan,  "The melting curve of iron from quantum mechanics calculations", Journal of Physics and  Chemistry of Solids,  65, 1573-1580 (2004).

42. D. Gubbins, D. Alfè, G. Masters, D. Price, M. J. Gillan, "Gross Thermodynamics of 2-component Core Convection", Geophysical Journal International, 157, 1407-1414 (2004).

41. D. Alfè  and M. J. Gillan, " Linear-scaling Quantum Monte Carlo with non-orthogonal localized orbitals", Journal of Physics: Condensed Matter, 16, L305-L311 (2004).
(Selected for inclusion in IOP Select: http://Select.iop.org  , listed among the JOP Top papers in 2004).

40. D. Alfè, L. Vocadlo, M. J. Gillan, G. D. Price,  "Melting of materials: Theory versus experiment", Journal of Physics: Condensed Matter, 16, S973-S982 (2004).
(Selected for inclusion in IOP Select: http://Select.iop.org).

39. L. Vocadlo, D. Alfè, M. J. Gillan, G. D. Price,  "Ab initio melting curve of copper by the phase coexistence approach", Journal of Chemical Physics, 120, 2872-2878 (2004). (Copyright (2004) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)

2003

38. D. Alfè  and M. J. Gillan, " Electron correlation and the melting properties of Si", Physical Review B, 68, 205212 1-5 (2003).

37. L. Vocadlo, D. Alfè, M. J. Gillan, G. D. Price, "The properties of iron under Core conditions from first principles calculations", Physics of the Earth and Planetary Interiors,  140, 101-125 (2003).

36. C. M. S. Gannarelli, D. Alfè, and M. J. Gillan, "The particle-in-cell model for ab-initio thermodynamics: implications for the elastic anisotropy of the Earth's inner core",Physics of the Earth and Planetary Interiors,  139, 243-253 (2003).

35. D. Gubbins, D. Alfè, G. Masters, G. D. Price, M. J. Gillan, "Can the Earth's Dyanamo run on Heath Alone ?", Geophysical Journal International, 155, 609-622 (2003).

34. D. Alfè, "First principles simulations of direct coexistence of solid and liquid aluminium", Physical Review B,  68, 064423 1-4 (2003).

33. L. Vocadlo, D. Alfè, M. J. Gillan, I. G. Wood, J. P. Brodholt, G. D. Price, "Possible thermal and chemical stabilisation of body-centred-cubic iron in the Earth's core", Nature, 424,  536-538 (2003).

32. D. Alfè,  M. J. Gillan, G. D. Price, "Thermodynamics from first principles: Temperature and Composition of the Earth's  core",  Mineralogical Magazine, 67, 113-123 (2003).

2002

31.   H. Giefers, R. Lubbers, K. Rupprecht, G. Wortmann, D. Alfè, A. J. Chumakov, "Phonon Spectroscopy of Oriented hcp Iron", High Pressure Research, 22, 501-506 (2002).

30.  L. Vocadlo and D. Alfè, "Ab Initio Melting Curve of the FCC phase of Aluminum", Physical Review B, 65, 214105 1-12 (2002).

29. D. Alfè, M. J. Gillan, L. Vocadlo, J. Brodholt, and G.D. Price, "The ab initio simulation of the Earth's core", Philosophical Transaction of the Royal Society of London A, 360, 1227-1244 (2002).

28. D. Alfè, G. D. Price, M. J. Gillan, "Iron under Earth's core conditions: Liquid-state thermodynamics and high pressure melting curve from ab initio calculations", Physical Review B, 65, 165118 1-11 (2002).

27. D. Alfè, M. J. Gillan, G. D. Price, "Ab-initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core", Journal of Chemical Physics, 116, 7127-7136 (2002). (Copyright (2002) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)

26. D. Alfè, M. J. Gillan, G. D. Price, "Complementary approaches to the ab initio calculation of  melting properties", Journal of Chemical Physics, 116, 6170-6177, (2002). (Copyright (2002) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics)

25. D. Alfè, M. J. Gillan, G. D. Price, "Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data", Earth and Planetary Science Letters, 195, 91-98 (2002).

2001

24. D. Alfè, G. D. Price, M. J. Gillan, "Thermodynamics of hexagonal close packed iron under Earth's core conditions", Physical Review B,  64, 045123 1-16 (2001).

23. H. K. Mao, J. Xu, V. V. Struzhkin, J. Shu, R. J. Hemley, L.Vocadlo, D. Alfè, G. D. Price, M. J. Gillan, W. Sturham, M. Y. Hu, E. E. Alp, M. Schwoerer-Böhning, D. Häusermann, P. Eng, G. Shen, H. Giefers, R. Lübbers, G. Wörtmann, "Phonon density of states of iron up to 153 GPa", Science, 292, 914-916 (2001).

2000

22. D. Alfè, G. D. Price,  M. J. Gillan, "Thermodynamic stability of Fe/O solid solution at inner-core conditions",  Geophysical Research Letters, 27, 2417-2420 (2000).

21. L.Vocadlo,  D. Alfè, G. D. Price, and M. J. Gillan, "First principles calculations on the diffusivity and viscosity of liquid FeS at experimentally accessible conditions", Physics of the Earth and Planetary Interiors, 120, 145-152 (2000).

20. R. Stadler, D. R. Bowler, D. Alfè, and M. J. Gillan, "Tight binding molecular dynamics studies of the viscosity of liquid selenium", Journal of Physics Condensed Matter, 12,  5109-5119 (2000).

19. D. Alfè, M. J. Gillan, and G. D. Price, "Constraints on the composition of the Earth's core from ab-initio calculations", Nature, 405, 172-175 (2000).

18. D. Alfè, G. A. de Wijs, G. Kresse and M. J. Gillan,  "Recent developments in ab-initio thermodynamics", International Journal of Quantum Chemistry, 77, 871-879 (2000).

17. D. Alfè, G. Kresse and M. J. Gillan,  "Structure and dynamics of liquid Iron under Earth's core conditions", Physical Review B, 61,  132-142  (2000).

16. L. Vocadlo, D. Alfè, J. Brodholt, M. J. Gillan, and G. D. Price, "Ab-initio free energy calculations on the polymorphs of iron at core  conditions", Physics of the Earth and Planetary Interiors, 117, 123-137 (2000).

1999

15. D. Alfè, M. J. Gillan, and G. D. Price, "The Melting curve of Iron at Earth's core pressures from ab-initio calculations", Nature, 401, 462-464 (1999).
(News & Views).

14. R. Stadler, D. Alfè, G. A. de Wijs, G. Kresse and M. J. Gillan, "Transport coefficients of liquids from first principles", Journal of Non-Crystalline Solids, 250-252 , 82-90 (1999).

13. D. Alfè, S. de Gironcoli, and S. Baroni, "The reconstruction of Ni and Rh (001) upon Carbon, Nitrogen or Oxygen adsorption", Surface Science,  437, 18-28 (1999).

12. L. Vocadlo, D. Alfè, J. Brodholt, M. J. Gillan, and G. D. Price, "The structure of Iron under the conditions of the Earth's Inner Core, Geophysical Research Letters, 26, 1231-1235 (1999).

11. D. Alfè,  "Ab-initio molecular dynamics, a simple algorithm for charge extrapolation, Computer Physics Communications, 118, 31-33 (1999).

10. D. Alfè, G. D. Price, and M. J. Gillan,  "Oxygen in the Earth's core: a first principles study", Physics of the Earth and Planetary Interiors, 110, 191-210 (1999).

1998

9.  D. Alfè  and M. J. Gillan, "The first principles calculation of transport coefficients", Physical Review Letters, 81, 5161-5164 (1998).

8.  D. Alfè and M. J. Gillan,  "First principles simulations of liquid Fe-S under Earth's core conditions", Physical Review B, 58, 8248-8256 (1998).

7.  D. Alfè, S. de Gironcoli and S. Baroni,  "The reconstruction of the Rh(001) surface upon Oxygen adsorption", Surface Science,  407 , 151-157 (1998).

6.  G. A. de Wijs, G. Kresse, L. Vocadlo, D. Dobson, D. Alfè, M. J. Gillan, G. D. Price, "The viscosity of liquid iron under Earth's core conditions", Nature, 392 , 805-807 (1998).

1997

5.  A. M. Saitta, D. Alfè, S. de Gironcoli, and S. Baroni, "Phonon softening and elastic instabilities in the cubic-to-orthorhombic structural transition of CsH", Physical Review Letters, 78, 4958-4961 (1997).

4.  D. Alfè and S. Baroni,  "The structure and phase stability of CO adsorbates on Rh(110)", Surface Science, 382, L666-L671 (1997).

1994

3.  A. Abrami, D. Alfè, et al. "First experimental test at the new synchrotron radiation facility ELETTRA in Trieste", Nuclear Instruments & Methods in physics research A,  349, 609-613 (1994).

2.  G. De Stasio, T. dell'Orto, F. Gozzo, D. Alfè, et al. ,  "Imaging Photo-electron Spectromicroscopy: Biological andMaterials Science Applications " , Synchrotron Radiation News, 7, 18-21 (1994).

1993

1. D. Alfè, P. Rudolf, M. Kiskinova and R. Rosei,  "HREELS spectra of various oxygen structures on Rh(110)", Chemical Physics Letters, 211, 220-226 (1993).
真理是一点点接近的!
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wuli8(金币+10):感谢,大新 2010-09-01 07:43:25
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Originally posted by wuli8 at 2010-12-22 12:34:24:
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