计算材料学案例教程=Case Study for Computational Material Science：英文/汤富领，李俊琛，卢学峰编著

定价：39.00元

出版时间：2020-10

ISBN：978-7-5024-9143-7

9787502491437

内容提要

本书以案例方式介绍了如何用材料计算软件考察材料的成分、结构变化对材料性质或器件性能的影响。全书详细介绍了原子模拟、分子动力学、蒙特卡洛计算、第一性原理计算和有限元计算等方法，应用GULP、LAMMPS、ATAT、VASP、CASTEP和ANSYS等常用计算软件，针对某些特定金属、半导体和绝缘体等体系，考察它们的表面、界面和纳米结构乃至器件的力学、热学、光学和电学性质。

本书可作为材料科学与工程专业的本科生和研究生教材，也可供计算物理、计算化学等领域的研究者及工程技术人员参考。

Contents

1Thermal properties of highk Hf1-xSixO21

1.1Introduction1

1.2Interatomic potentials1

1.3Modeling and computing method3

1.4Results and discussion5

1.5Discussion in materialism dialectical thinking12

Questions12

References12

2Molecular dynamics for mechanical properties of BN sheets14

2.1Introduction14

2.2Modeling and computing method15

2.3Computational details18

2.4Results and discussion of indentation19

2.5Results and discussion of shear27

2.6Discussion in materialism dialectical thinking35

Questions36

References36

3Monte Carlo simulation of solar cell materials38

3.1Introduction38

3.2Modeling and computing method41

3.3Results and discussion of CuInSe2CuAlSe2 pseudobinary alloys45

3.4Results and discussion of CuInSe2CuInS2 pseudobinary system54

3.5Reflection in materialism dialectical thinking58

Questions59

References59

4Can simple substances show nonzero valence?60

4.1Introduction60

4.2Modeling and computing method62

4.3Results and discussion for carbon65

4.4Charge distribution of other simple substances69

4.5Discussion in materialism dialectical thinking74

Questions74

References74

5Surface adsorption simulation of some energy materials76

5.1Introduction76

5.2Modeling and computing method78

5.3Computational details83

5.4Results and discussion of P2S5adsorbed Li2S surface84

5.5Results and discussion of PCBMadsorbed MAPbI3 surface90

5.6Thinking discussion97

Questions97

References97

6Interface of Perovskite solar cell materials99

6.1Introduction99

6.2Modeling and computing method99

6.3Computational details103

6.4Results and discussion of SnO2(110)/CsPbI3(100)interface104

Questions109

References109

7Solutes segregation effect on Nitwins boundary111

7.1Introduction111

7.2Modeling and computing method113

7.3Computational details118

7.4Results and discussion120

Questions131

References131

8Numerical simulation and parameter design of strip cold rolling

process of 301L stainless steel in 20roll mill133

8.1Introduction133

8.2Modeling and computing method134

8.3Computational details138

8.4Results and discussion139

8.5Discussion in materialism dialectical thinking151

Questions152

References152

9Effects of defect states on the performance of perovskite solar cells153

9.1Introduction153

9.2Modeling and computing method154

9.3Results and discussion157

Questions163

References163