Case Study for Computational Material Science 计算材料学案例教程

普通高等教育“十四五”规划教材

“Computational materials science” uses computing soft wares to investigate the effects of changes in material composition and structure on material properties or device performance. This course is a new interdisciplinary course of materials science and technology,which has gradually become an important professional course of materials science.Based on this course,students can also study the postgraduate courses such as “Materials calculation and design”. These courses use computer softwares to perform two functions: one is to explain some microscopic mechanisms that are not easy to obtain in material experiments, and the other is to predict the properties of materials or devices. Computational materials science is not only the third research tool besides pure theoretical research and experimental research, but also the bridge between them. Computational materials science has even influenced the paradigm of materials research,starting with designing materials, then preparing and characterizing materials, and finally testing the properties of materials.

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。

1 Thermal properties of high-k Hf_1-xSi_xO₂

1.1 Introduction

1.2 Interatomic potentials

1.3 Modeling and computing method

1.4 Results and discussion

1.5 Discussion in materialism dialectical thinking

Questions

References

2 Molecular dynamics for mechanical properties of BN sheets

2.1 Introduction

2.2 Modeling and computing method

2.3 Computational details

2.4 Results and discussion of indentation

2.5 Results and discussion of shear

2.6 Discussion in materialism dialectical thinking

Questions

References

3 Monte Carlo simulation of solar cell materials

3.1 Introduction

3.2 Modeling and computing method

3.3 Results and discussion of CuInSe₂-CuAlSe₂ pseudobinary alloys

3.4 Results and discussion of CuInSe₂-CuInS₂ pseudobinary system

3.5 Reflection in materialism dialectical thinking

Questions

References

4 Can simple substances show non-zero valence?

4.1 Introduction

4.2 Modeling and computing method

4.3 Results and discussion for carbon

4.4 Charge distribution of other simple substances

4.5 Discussion in materialism dialectical thinking

Questions

References

5 Surface adsorption simulation of some energy materials

5.1 Introduction

5.2 Modeling and computing method

5.3 Computational details

5.4 Results and discussion of P₂S₅-adsorbed Li₂S surface

5.5 Results and discussion of PCBM-adsorbed MAPbI₃ surface

5.6 Thinking discussion

Questions

References

6 Interface of Perovskite solar cell materials

6.1 Introduction

6.2 Modeling and computing method

6.3 Computational details

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

Questions

References

7 Solutes segregation effect on Ni-twins boundary

7.1 Introduction

7.2 Modeling and computing method

7.3 Computational details

7.4 Results and discussion

Questions

References

8 Numerical simulation and parameter design of strip cold rolling process of 301L stainless steel in 20-roll mill

8.1 Introduction

8.2 Modeling and computing method

8.3 Computational details

8.4 Results and discussion

8.5 Discussion in materialism dialectical thinking

Questions

References

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

9.1 Introduction

9.2 Modeling and computing method

9.3 Results and discussion

Questions

References