| 查看: 6460 | 回复: 75 | ||||||||
| 【奖励】 本帖被评价66次，作者jiejie54lsj增加金币 52.4 个 | ||||||||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||||||||
[资源]
Computational Materials Science An Introduction, Second Edition
|
||||||||
|
出版社: CRC Press; 2 (2016年12月1日) 精装: 375页 语种： 英语 ISBN: 1498749739  介绍 This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA. 作者简介 June Gunn Lee is an emeritus research fellow in the Computational Science Center at the Korea Institute of Science and Technology, where he has worked for 28 years. Currently, he is also lecturing at the University of Seoul. He has published about 70 papers on engineering ceramics and computational materials science. He received his M.S. and Ph.D. in Materials Science and Engineering from the University of Utah, U.S.A. 目录 Preface Chapter 1 Introduction 1.1 Computational Materials Science 1.2 Methods in Computational Materials Science 1.3 Computers References Chapter 2 Molecular Dynamics (MD) 2.1 Introduction 2.2 Potentials 2.3 Solutions for Newton’s Equations of Motion 2.4 Initialization 2.5 Integration and Equilibration 2.6 Data Production Homework Further Reading References Chapter 3 MD Exercises with XMD and LAMMPS 3.1 Potential Curve of Al 3.2 Melting of Ni Cluster 3.3 Sintering of Ni Nano-particles 3.4 Speed Distribution of Ar Gas: A Computer Experiment 3.5 SiC Deposition on Si(001) 3.6 Yield mechanism of Au Nano-wire 3.7 Water Nano-droplet Wrapped by Graphene Nano-ribbon (GNR) 3.8 Stress-strain Behavior of Si-CNT Composite Homework References Chapter 4 First-Principles Methods 4.1 Quantum Mechanics: The Beginning 4.2 Schrödinger’s Wave Equation 4.3 Early First-principles Calculations Homework Further Reading References Chapter 5 Density Functional Theory (DFT) 5.1 Introduction 5.2 Kohn-Sham (KS) Approach 5.3 Kohn-Sham (KS) Equations 5.4 Exchange-correlation (XC) Functionals 5.5 Solving Kohn-Sham (KS) Equations 5.6 DFT Extensions and Limitations Homework Further Reading References Chapter 6 Treating Solids 6.1 Pseudo-potential (PP) Approach 6.2 Reducing the Calculation Size 6.3 Bloch Theorem 6.4 Plane-wave (PW) Expansions 6.5 Some Practical Topics 6.6 Practical Algorithms for DFT Runs Homework Further Reading References Chapter 7 DFT Exercises with VASP 7.1 VASP (Vienna ab-initio Simulation Package) 7.2 Pt-atom 7.3 Pt-FCC 7.4 Convergence Tests 7.5 Pt-bulk 7.6 Pt(111)-surface 7.7 Nudged Elastic Band (Neb) Method 7.8 Pt(111)-catalyst 7.9 Band Structure of Silicon (Si) 7.10 Band Structure of Silicon (Si)-HSE06 7.11 Phonon Calculation for Silicon (Si) 7.12 W12C9-Co28-interface 7.13 Li2MnO3 Battery System with GGA+U Method 7.14 Using GUI for VASP Calculations Homework References Appendix Appendix 1 List of Symbols and Abbreviations Appendix 2 LINUX Basic Commands Appendix 3 Convenient Scripts Appendix 4 The Greek Alphabet Appendix 5 SI Prefixes Appendix 6 Atomic Units Index |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : Computational_Materials_Science_An_Introduction,_Second_Edition.pdf
2017-06-13 12:28:43, 7.97 M
» 收录本帖的淘帖专辑推荐
 书籍下载网站 | 专业书籍（外文版）WM | 精华网帖收集 | 专业书籍之材料加工 |
| 研究方向——电镜 | 第一性原理杂 |
» 本帖已获得的红花（最新10朵）
123dingyc» 猜你喜欢
7075材料过滤难
已经有0人回复
-
申博
已经有21人回复
-
金属材料论文润色/翻译怎么收费?
已经有178人回复
-
“2026精馏分离技术与高效节能塔内件 工业化应用交流研讨会”
已经有0人回复
-
达姆施塔特市中心好房出租
已经有52人回复
-
2026年化工行业数智化转型与智慧安全管理发展大会
已经有0人回复
-
“2026化学反应工程大会暨反应器设计选型与放大技术研讨会”
已经有0人回复
-
求助：pedot丝印浆料总是果冻状
已经有0人回复
-
刚查了没中，分享下心情
已经有59人回复
-
没中，帮我看一下五个意见分别是什么等级
已经有21人回复
-
2026年化工行业数智化转型与智慧安全管理发展大 会
已经有0人回复
35楼2017-09-25 09:36:43
6楼2017-06-15 04:55:19
简单回复
2017-06-13 17:03
回复
五星好评 顶一下，感谢分享！
zjys58873楼
2017-06-13 17:33
回复
五星好评 顶一下，感谢分享！
2017-06-13 21:11
回复
五星好评 顶一下，感谢分享！
山狸猫5楼
2017-06-13 21:33
回复
五星好评 顶一下，感谢分享！
2017-06-15 17:47
回复
五星好评 顶一下，感谢分享！
2017-06-17 01:29
回复
五星好评 顶一下，感谢分享！
lwg39楼
2017-06-17 15:17
回复
五星好评 顶一下，感谢分享！
wendifen11楼
2017-06-17 18:50
回复
五星好评 顶一下，感谢分享！
有眼的铜豆12楼
2017-06-17 19:01
回复
五星好评 顶一下，感谢分享！
jyhustb13楼
2017-06-18 02:32
回复
五星好评 顶一下，感谢分享！
efoxxx14楼
2017-06-18 04:55
回复
五星好评 顶一下，感谢分享！
5