24小时热门版块排行榜    

查看: 6460  |  回复: 75
【奖励】 本帖被评价66次,作者jiejie54lsj增加金币 52.4
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

jiejie54lsj

金虫 (小有名气)


[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
Computational Materials Science An Introduction, Second Edition
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)

» 猜你喜欢

已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

fengliu

铁杆木虫 (小有名气)


★★★★★ 五星级,优秀推荐

书不错,值得下载。
35楼2017-09-25 09:36:43
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 76 个回答

hkyzzw

新虫 (正式写手)


6楼2017-06-15 04:55:19
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
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!
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!
☆ 无星级 ★ 一星级 ★★★ 三星级 ★★★★★ 五星级
普通表情 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[文学芳草园] 梦想 +5 myrtle 2026-08-26 7/350 2026-09-01 15:18 by myrtle
[基金申请] 学科评审组评审是指会评吗? +4 瞬息宇宙 2026-08-31 4/200 2026-09-01 14:58 by jiaoxg
[基金申请] 为什么资助数各大高校都创新高,自己申请怎么就这么难 +13 Kittylucky 2026-08-27 14/700 2026-09-01 11:06 by feng6531
[论文投稿] 小白求助 投论文要求的highlights应该如何写 5+3 l1963982152 2026-08-29 4/200 2026-09-01 09:04 by 北京莱茵编辑
[基金申请] 麻烦专家们看看评委们的意见(F口面上) +7 gdd2018 2026-08-28 12/600 2026-09-01 08:32 by 尼古拉斯小虫
[基金申请] 哪位高人中了,把查询到的截图贴出来让我看看,让我长长见识 +6 yuleib84 2026-08-26 7/350 2026-08-31 19:46 by 鱼翔浅底1
[基金申请] 能否申诉? +7 echo8914667 2026-08-30 8/400 2026-08-31 17:00 by yihongxu
[基金申请] 基金不中,共勉 +12 eulota 2026-08-26 12/600 2026-08-31 08:42 by ZJTJZ
[基金申请] 为什么到现在没收到通知? +5 tannykie 2026-08-29 5/250 2026-08-30 21:05 by purplejack
[考博] 找导师 +6 yuanjiabao 2026-08-29 7/350 2026-08-30 14:40 by 生科新手
[基金申请] 国自然评审意见 +13 wangmingqi 2026-08-28 19/950 2026-08-29 10:22 by Poppy1104
[基金申请] 2026年叶企孙基金 +4 bud_bud 2026-08-27 7/350 2026-08-29 07:23 by foolishmani
[基金申请] 系统查不到 +11 董八千 2026-08-26 11/550 2026-08-28 18:06 by Leogzhya
[基金申请] 看板上这么多中的,有点像50人群里49个人都是骗子的那种感觉…… +5 a089 2026-08-26 6/300 2026-08-27 14:05 by jonewore
[基金申请] 为什么 国际(地区)合作与交流项目 没有放榜? 10+3 majunge000 2026-08-26 11/550 2026-08-27 08:42 by 北京莱茵编辑
[基金申请] 出来了 +9 trojank 2026-08-26 9/450 2026-08-26 14:25 by 宝贝虫子
[基金申请] 国合里面能看到了 +7 一怀馨秋 2026-08-26 7/350 2026-08-26 11:23 by zhaosm1982
[基金申请] 国际合作可查了,中了面上 (EPI+1)(金币+50) +18 Ldrop2023 2026-08-26 18/900 2026-08-26 11:15 by cmrandy
[基金申请] 系统进不去 +4 yanglien 2026-08-26 5/250 2026-08-26 11:10 by wenfengw83
[基金申请] 国合可查了 +3 paperzjh 2026-08-26 3/150 2026-08-26 10:41 by LemmonTr
信息提示
请填处理意见