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【老师/博士姓名】胡望宇
【研究方向】  原子尺度材料设计理论 纳米物理 晶体缺陷 表面聚集、吸附与催化 轻元素在金属与合金中的行为 表面涂层
【使用程序/方法】MC,MD,VASP,MS,WIN2K
【所在单位】湖南大学物理与微电子科学学院

【简介】 工作经历:
1996.6—1999.6   湖南大学   副教授
1999.6—         湖南大学   教授
1999.9-1999.12   英国Liverpool大学   研究员 (英国皇家学会资助)
2001.1—         湖南大学   博士生导师
2001.2—2003.2   日本丰桥技术科学大学  研究员 （日本学术振兴会资助）
2003.6—         湖南大学高性能计算中心  主任
2004.11—2004.12  日本明治大学工学部  访问教授

所参加或主持的各类科研项目及所获人才基金项目清单：
1)        稀土镁合金的合金化微观机理的原子模拟研究
2)        纳米铝化物涂层的力学性能与原子模拟
3)        纳米材料微结构和力学性能的原子模拟
4)        钯和镧镍铝中氦行为的EAM解析。
5)        纳米结构金属热学和力学性能的原子模拟
6)        金属中氦行为的EAM解析
9)        hcp金属与合金的分析型EAM多体势
10)        预测金属间化合物扩散和力学性能的理论模型研究



获奖项目:
1．        《嵌入原子方法理论及其在材料科学中的应用——原子尺度材料设计理论》,第十四届中国图书奖（2004年），排名第二。
2．        新型化学镀合金镀层的基础性研究，获98年度国家机械工业局科技进步二等奖，排名第一。
3．        固体非晶态纳米粉末的基础研究，获99年度国家机械工业局科技进步二等奖，排名第五。
4．        非晶合金形成理论研究，获92年度机械电子工业部科技进步三等奖，排名第四。


学术状况:
湖南大学“材料物理与化学”博士学科点学术带头人
湖南省普通高校学科带头人培养对象
教育部跨世纪优秀人才

已出版的专著：
张邦维，胡望宇，舒小林，《嵌入原子方法理论及其在材料科学中的应用——原子尺度材料设计理论》, 华夏英才基金资助，湖南大学出版社出版，2003. 4.

论文目录:
2007
175, Dong Chen, Wangyu Hu, Jianyu Yang, Lixian Sun, The dynamics diffusion behaviors of 2D small Fe clusters on Fe, (110) surface, J. Phys.: Condens. Matter 19 (2007) 446009
174, Meng-Qiu Cai, Guo-Wei Yang, Xin Tan, Yun-Lun Cao, Ling-Ling Wang, Wang-Yu Hu, Yan-Guo Wang, First-principles study of pressure-induced metal-insulator transition in BiNiO3, APPLIED PHYSICS LETTERS,91(2007) 101901
173, Hai-Liang Chu, Shu-Jun Qiu, Li-Xian Sun, Yao Zhang, Fen Xu, Tao Jiang, Wei-Xue Li, Min Zhu, Wang-Yu Hu, The improved electrochemical properties of novel La-Mg-Ni-based hydrogen storage composites, ELECTROCHIMICA ACTA, 52(2007) 6700-6706
172, Jianyu Yang, Wangyu Hu, Shifang Xiao, Surface melting of close-packed Mg(0001), Solid State Communications, 143(2007)545-549
171, Yurong Wu, Wangyu Hu, Molecular dynamics simulations of thermodynamics, elastic constants and solid solution strengths for Mg-Gd alloys, EUROPEAN PHYSICAL JOURNAL B 57(2007)305-312
170, Meiheng Li, Xiaofeng Sun, Wangyu Hu, Hengrong Guan, Thermal shock behavior of EB-PVD thermal barrier coatings,SURFACE & COATINGS TECHNOLOGY 201(2007)7387-7391
169, Meng-Qiu Cai, Ji-Cheng Liu, Guo-Wei Yang, Yun-Lun Cao, Xin Tan, Xin-Yi Chen, Yan-Guo Wang, Ling-Ling Wang, Wang-Yu Hu, First-principles study of structural, electronic, and multiferroic properties in BiCoO3, JOURNAL OF CHEMICAL PHYSICS 126(2007)154708
168, Meng-Qiu Cai, Ji-Cheng Liu, Guo-Wei Yang, Xin Tan, Yun-Lun Cao, Wang-Yu Hu, Ling-Ling Wang and Yan-Guo Wang, Ab initio study of rumpled relaxation and core-level shift of barium titanate surface, Surface Science, 601(2007) 1345-1350.
167, WH Qi，MP Wang，Wangyu Hu，Surface-area-difference model for melting temperature of metallic nanocrystals，Solid State Phenomena, 121-123(2007) 1181-1187  
166, Wangyu Hu，SF Xiao，JY Yang，Inhomogeneous lattice distortion in Ag Nanoparticles, Solid State Phenomena, 121-123(2007)1045-1048
165, Jianyu Yang, Wangyu Hu, Shifang Xiao, et.al. Surface melting of close packed Mg(0001), compared with Al(111), Phys. Stat. Sol., 244(2007)1913-1924
164, C. Wen, W. Xu, W.Y. Hu and P.D. Hodgson, “Hydroxyapatite/titania sol-gel coating on titanium-zirconium alloy for biomedical applications,” Acta Biomater., 3(2007)403-410.
163, Bingyun Ao, Xiaolin Wang, Wangyu Hu, Jianyu Yang, Jixing Xia. Atomistic study of small helium bubbles in plutonium. Journal of Alloys and Compounds, 444/445(2006)300-304.
162, Yurong Wu, Wangyu Hu, Shanglei Yang, Songnian Lou, Solid solution mechanism and thermodynamic properties of TieRe alloy system: Experiment and theory, Intermetallics，15(2007)1116-1121
161, Xiyuan Yang, Wangyu Hu, Xiaojian Yuan, Melting mechanisms of Nb(111) plane with molecular dynamics simulations, Physics Letters A 365(2007)161-165

2006

160, XL Shu, Q Chen, ZY Chen, Wangyu Hu, Structural defects in L10 FePt by modified analytic embedded-atom method, TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 16(2006)2034-2037
159, SF Xiao，Wangyu Hu，JY Yang，Melting temperature: From nanocrystalline to amorphous phase，JOURNAL OF CHEMICAL PHYSICS 125: Art. No. 184504(2006)
158, SF Xiao，Wangyu Hu，Comparative study of microstructural evolution during melting and crystallization ，JOURNAL OF CHEMICAL PHYSICS 125 (1): Art. No. 014503 ( 2006)
157, Z Zhang，Wangyu Hu，SF Xiao, Melting, melting competition and structural transitions between shell-closed icosahedral and octahedral nickel nanoclusters, Phys. Rev. B73 (2006)125443.
156，Cai MQ，Zhang YJ, Yang GW, Wangyu Hu，Ab initio study of structural and electronic properties of SrTiO3 (001) oxygen-vacancy surfaces, JOURNAL OF CHEMICAL PHYSICS 124 (17): Art. No. 174701 ( 2006)
155, Shifang Xiao,Wangyu Hu,Wenhua Luo, Yurong Wu, Huiqiu Deng, Size effect on alloying ability and phase stability of immiscible bimetallic nanoparticles. Eur. Phys. J. B, 2006, 54: 479-484
154, JY Yang，Wangyu Hu，Anharmonicity in Al vicinal Surfaces of (100) with (111) Step， Applied Surface Science , 252 (2006) 4923–4930
153，SF Xiao，Wangyu Hu，Molecular dynamics simulations of grain growth in nanocrystalline Ag，Journal of Crystal Growth 286 (2006) 512-517
152， YR Wu，Wangyu Hu，SC Han, Theoretical calculation of thermodynamic data for gold-rare earth alloys with the embedded-atom method，Journal of Alloys and Compounds, 420(2006) 83-93
151， JY Yang，Wangyu Hu，SF Xiao，Anharmonic effects on Be(0001): a molecular dynamics study, Computational Materials Science , 37(2006)607-612
150, MH Li，XF Sun，Wangyu Hu，HR Guan，Hot corrosion of a single crystal Ni-base superalloy by Na-salts at 900oC ，OXIDATION OF METALS 65 (1-2): 137-150 FEB 2006
149， JX Xia，Wangyu Hu，JY Yang，BY Ao，XL Wang，A study of the behavior of helium atoms at Ni grain boundaries，phys. stat. sol. (b) 243 (2006)2702-2710
148， BY Ao，JY Yang，XL Wang，Wangyu Hu，Atomistic behavior of helium–vacancy clusters in aluminum， Journal of Nuclear Materials, 350(2006)83-88
147，JX Xia，Wangyu Hu，JY Yang，BY Ao，XL Wang，A comparative study of helium atom diffusion via an interstitial mechanism in nickel and palladium，phys. stat. sol. (b) 243, No. 3, 579–583 (2006)
146, MZ Wei，SF Xiao，XJ Yuan，Wangyu Hu，Molecular dynamics simulation of
thermal stability of nanocrystalline vanadium, Science in China: Series E Technological Sciences, 49 (2006) 400-407.
145, ZH Zeng，HQ Deng，WX Li，Wangyu Hu，Density function theory calculation of oxygen adsorption on Au (111) surface, ACTA PHYSICA SINICA， 55(2006)3157-3164.
144，W Xu，Wangyu Hu，CE Wen，Sol-gel derived hydroxyapatite/titania biocoatings on titanium substract, Mater. Lett., 60(2006)1575-1578.
143, MH Li，XF Sun，Wangyu Hu，HR Guan，Thermocyclic behavior of sputtered NiCrAlY/ EB-PVD7wt.%Y2O3-ZrO2 thermal barrier coatings, Surf. Coat. Tech., 200 (2006)3770-3774.
142，Duan, D.L., Li S, Zhang, R.L.,  Wangyu Hu , Li SZ， Evaluation of adhesion between coating and substrate by a single pendulum impact scratch test ，Thin Solid Films 515 (4), pp. 2244-2250
141, W Xu，Wangyu Hu，MH Li，CE Wen，Sol-gel derived HA/TiO2 double coatings on Ti scaffolds for orthopaedic applications，TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA 16: S209-S216 Part A Sp. Iss. 1 JUN 2006
140, JX Xia，Wangyu Hu，JY Yang，BY Ao，XL Wang，Diffusion behaviors of helium atoms at two Pd grain boundaries，TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA 16: S804-S807 Part B Sp. Iss. 1 JUN 2006
139, LB Hou，HQ Deng，Wangyu Hu，Adsorption of hydrogen atoms on Pd (211), (311) and (511) stepped defective surfaces，TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA 16: S820-S823 Part B Sp. Iss. 1 JUN 2006
138， JY Yang，BY Ao，Wangyu Hu，JX Xia，XL Wang，The Formation Energies and Binding Energies of Helium Vacancy Cluster: Comparative Study in Ni and Pd，Journal of Physics: Conference Series 29 (2006) 190–193
137，XY Yang, Wangyu Hu，XJ Yuan, Molecular-dynamics study of thermodynamic melting of Nb and W (001) surfaces，The Chinese Journal of Nonferrous Metals，16(2006)1171-1176.
136，MH Li，Wangyu Hu，XF Sun，HR Guan，ZQ Hu，Apparent indentation size effect of EB-PVD thermal barrier coatings, RARE METAL MATERIALS AND ENGINEERING , 35(2006)186-188.
135，MH Li，Wangyu Hu，XF Sun，HR Guan，ZQ Hu，Study on elastic modulus and fracture toughness of an EB-PVD thermal barrier coatings, RARE METAL MATERIALS AND ENGINEERING , 35(2006) 577-580.
134，XY Yang, XJ Yuan, Wangyu Hu，Molecular-dynamics study of thermodynamic melting of the vanadium，RARE METAL MATERIALS AND ENGINEERING,35 (2006) 562-566

2005
133，XY Yuan, XJ Yuan, Wangyu Hu，Review of the thermal properties of refractory metals，RARE METAL MATERIALS AND ENGINEERING,34 (2005) 1349
132，HX Xiao, HQ Deng, Wangyu Hu, Hydrogen adsorption and oissociation on the Ni(511) stepped surface, CHINESE JOURNAL OF CHEMICAL PHYSICS，18(2005)1048
131，MZ Wei, XJ Yuan, Wangyu Hu，Preparation and properties of nanocrystalline refractory metals， Materials Review，19(2005) 17
130，Z Zhang，Wangyu Hu, Magic numbers of nickel clusters studied within MAEAM and compared with experiments, Proceedings of the joint conperence of ICCP6 and CCP2003, p170.
129，HQ Deng, Wangyu Hu,XL Shu, BW Zhang，Face and temperature-dependent surface segregation in Pt25Rh75 alloy, Proceedings of the joint conperence of ICCP6 and CCP2003, p110.
128，Huang WQ, Chen KQ, Shuai ZG, Wang LL, Wangyu Hu, Acoustic phonon transmission and thermal conductance in a double-bend quantum waveguide,  J. Appl. Phys., 98 (2005) 93524
127，BW Zhang，Edmund Taglauer，XL Shu，Wangyu Hu, HQ Deng, Simulation calculations of surface segregation for Au–Cu alloys using an analytic embedded atom model， phys. stat. sol. (a) 202 (2005) 2686–2699
126，Huang WQ, Chen KQ, Shuai ZG, Wang LL, Wangyu Hu, Localized electronic states in N-layer-based superlattices with structural defects， Physica E 28 (2005) 374-384
125，SF Xiao，Wangyu Hu，JY Yang，Melting Behaviors of Nanocrystalline Ag，J. Phys. Chem. B 2005, 109, 20339-20342
124，YR Wu，Wangyu Hu, DL Zhao,First-principles of magnetic microcosmic mechanism for Ni2MnGa Heusler alloys，The Chinese Journal of Nonferrous Metals，15(2005)1843.
123，JY Yang, Wangyu Hu,Molecular dynamics simulation of anharmonic effects for low Miller index surfaces of Ag，The Chinese Journal of Nonferrous Metals，15(2005)1859.
122, Zhang Z, Wangyu Hu, Xiao SF, Shell and subshell periodic structures of icosahedral nickel nanoclusters , JOURNAL OF CHEMICAL PHYSICS 122 (21): Art. No. 214501 JUN 1 2005
121, Qi WH, Wang MP, Zhou M, Wangyu Hu, Surface-area-difference model for thermodynamic properties of metallic nanocrystals, JOURNAL OF PHYSICS D-APPLIED PHYSICS 38 (9): 1429-1436 MAY 7 2005
120, Huang WQ, Chen KQ, Shuai ZG, Wang LL, Wangyu Hu, Lattice thermal conductivity in a hollow silicon nanowire , INTERNATIONAL JOURNAL OF MODERN PHYSICS B 19 (6): 1017-1027 MAR 10 2005
119, Huang WQ, Chen KQ, Shuai ZG, Wang LL, Wangyu Hu, Discontinuity effect on the phonon transmission and thermal conductance in a dielectric quantum waveguide , PHYSICS LETTERS A 336 (2-3): 245-252 MAR 7 2005
118, Wangyu Hu, Xiao SF, Yang JY, Zhang Z, Melting evolution and diffusion behavior of vanadium nanoparticles, The European Physical Journal B, 45(2005)547-554.
117, X. L. Shu, Wangyu Hu, Point Defects and Re in L12 Ni3Al: Atomic Studies ,Materials Science Forum, 475-479 (2005)3091.
116, S. F. Xiao, Wangyu Hu, Molecular Dynamics Simulation of Compressive Mechanical Behavior of Nanocrystalline Fe, Materials Science Forum, 475-479 (2005)3291.

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2006Jerry

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csfn(金币+2,VIP+0):填不全没事情呀，能写多少就多少~~快填吧 ^_^
支持!
【老师/博士姓名】
【研究方向】
【使用程序】
【所在单位】
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这些内容填不全啊？怎么办呢？
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csfn(金币+6,VIP+0):Thanks~辛苦了
【老师/博士姓名】焦海军
【研究方向】事量子化学
【使用程序】DMOL,VASP,CASTEP,高斯
【所在单位】中国科学院山西煤炭化学研究所
【联系方式】
【单位&个人主页】http://www.sxicc.ac.cn/dispnews.asp?id=488
【简介】男， 1963年11月生，1985年毕业于山西师范大学化学系化学专业，获理学学士学位，1987年赴德国Erlangen-Nuremberg有机化学研究所留学，1992年获得理学硕士学位，1995年获得理学博士学位。毕业后在该所工作至2000年，随后赴法国国家科学研究中心固体材料研究所合作研究， 2001年返回德国，在Rostock大学工作。现为中国科学院山西煤炭化学研究所博士生导师。
焦海军博士多年来一直从事量子化学研究，在反应机理与过渡态、芳香性、过渡金属催化剂研究与新型材料设计方面有相当的积累，并与实验研究的最新结果密切结合，取得了一系列很有价值的研究成果，近年来在 J.Am.Chem.Soc.、Angew.Chem.Int.Ed. 等国际著名学术刊物发表论文140余篇。一、主要研究领域

采用量子化学方法研究有机反应机理、有机化合物芳香性、过渡金属化合物结构性能及新型材料的设计等。

二、主要代表著作

[01] CO2 Reforming of CH4 on Ni(111): A Density Functional Theory Calculation. Wang, S.-G.; Cao, D.-B.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2006, 110, 9976-9983.
[02] Hydroformylation and Isomerization of Allene and Propyne: A Density Functional Theory Study. Huo, C.-F.; Li, Y.-W.; Beller, M.; Jiao, H. Chem. Eur. J. 2005, 11, 889-902.
[03] Density Functional Theory Study of Hydrogen Adsorption on Fe5C2(001), Fe5C2(110), and Fe5C2(100). Cao, D.-B.; Zhang, F.-Q.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 833-844.
[04] Density Functional Theory Study of CO Adsorption on Molybdenum Sulfide. Zeng, T.; Wen, X.-D.; Wu, G.-S.; Li, Y.-W.; Jiao, H. J. Phys. Chem. B 2005, 109, 2846-2854.
[05] Theoretical ONIOM2 Study On Pyridine Adsorptions in the Channels and Intersection of ZSM-5. Yuan, S. P.; Shi, W.; Li, B.; Wang, J.; Jiao, H. Li, Y.-W. J. Phys. Chem. A 2005, 109, 2594-2601.
[06] Structures and Energies of Coadsorbed CO and H2 on Fe5C2(001), Fe5C2(110) and Fe5C2(100). Cao, D.-B.; Zhang, F.-Q.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 10922-10935.
[07] Surface Structure and Energetics of Hydrogen Adsorption on the Fe(111) Surface. Huo, C.-F.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 14160-14167.
[08] Surface Structure and Stability of MoSx Model Clusters. Wen, X.-D.; Zeng, T.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 18491-18499.
[09] Chemisorption of CO2 on Nickel Surfaces. Wang, S.-G.; Cao, D.-B.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 18956-18963.
[10] Switching End-on into Side-on C≡N Coordination: A Computational Approach. Huo, C.-F.; Zeng, T.; Li, Y.-W.; Beller, M.; Jiao, H. Organometallics 2005, 24, 6037-6042.
[11] Surface Structure and Energetics of Oxygen and CO Adsorption on α-Mo(0001). Ren, J.; Huo, C.-F.; Wang, J.; Li, Y.-W.; Jiao, H. Surf. Sci. 2005, 596, 212-221.
[12] Catalyzed Chemoselective Hydrogenation of Acrolein. Density Functional Studies. Huo, C.-F.; Li, Y.-W.; Beller, M.; Jiao, H. Organometallic 2004, 23, 2168-2178.
[13] Adsorptions of Ni8 Clusters on the Regular and Defect Sites of the MgO (001) Surface. Wang, S.-G.; Li, Y.-W.; Jiao, H.; Lu, J.-X.; He, M.-Y. J. Phys. Chem. B 2004, 108, 8359-8363.
[14] Density Functional Theory Study of CO Adsorption on Fe5C2(001), -(100), and -110) Surfaces. Cao, D.-B.; Zhang, F.-Q.; Li, Y.-W.; Jiao, H. J. Phys. Chem. B 2004, 108, 9094-9104.
[15] The Structure and Possible Catalytic Sites of Mo3S9 as A Model of Amorphous Molybdenum Trisulfide: A Computational Study. Jiao, H.; Li, Y.-W.; Delmon, B.; Halet, J.-F. J. Am. Chem. Soc. 2001, 123, 7334-7339.
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