计算材料学案例教程

1 Thermal properties of high-k Hf1-xSixO2
1.1 Introduction
1.2 Interatomic potentials
1.3 Modeling and computing method
1.3.1 Buitding the model
1.3.2 Input files
1.3.3 Output files
1.4 Results and discussion
1.4.1 Latrice constants
1.4.2 Bond length and bond angle
1.4.3 Elastic modulus
1.4.4 Specific heat
1.4.5 Coefficient of thermal expansion
1.4.6 Phonon density of states and Debye temperature
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
2.2.1 Build the model
2.2.2 Input files
2.2.3 Output files
2.3 ComputationaI details
2.4 Results and discussion of indentation
2.5 Results and discussion of shear
2.5.1 Effect of extreme strain rate on shear mechanical property of the 3-Si3N4 thin layer
2.5.2 Effect of loading temperature on shear mechanical property of the 3-Si3N4 thin layer
2.6 Discussion in materialism dialecticaI thinking
Questions
References
3 Monte Carlo simulation of solar cell materials
3.1 Introduction
3.2 Modeling and computing method
3.2.1 Cluster expansion Monte Carlo Simulations based on first-principles calculations
3.2.2 Determination of inhomogeneity degree σ of In-A1 distributions in CIAS alloys
3.2.3 MAPS code input files
3.2.4 Output of MAPS
3.2.5 Input of Monte Cado simulations
3.2.6 Output of Monte Carlo simulations
3.3 Results and discussion of CulnSe2-CuAISe2 pseudobinaary alloys
3.3.1 Optimized structure of terminal phases
3.3.2 Formation energies and effective cluster interactions
3.3.3 Spatial distribution morphology of In-Al atoms in CIAS alloys
3.3.4 Inhomogeneity degree of CIAS alloys
3.4 Results and discussion of CulnSe2-CulnS2 pseudobinary system
3.4.1 Effective cluster interactions and ground-state structures
3.4.2 Phase diagram
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
4.2.1 Building the graphene model
4.2.2 Building carbon atom chain model
4.2.3 Mulliken charge calculation
4.2.4 Output files
4.3 Results and discussion for carbon
4.3.1 Zero-dimensional carbon
4.3.2 0Be-dimensional cardon
4.3.3 Two-dimensional carbon
4.3.4 Three-dimensional carbon
4.4 Charge distribution of other simple substances
4.5 Discussion in materialism dialecticaI thinking
Questions
References
5 Surface adsorption simulation of some energy materials
5.1 Introduction
5.2 Modeling and computing method
5.2.1 Build the Lithium—sulfur battery model
5.2.2 Build the surface model
5.2.3 Build the adsorption model
5.2.4 Input flies
5.2.5 Output files
5.3 Computational details
5.3.1 Calculate the total energy of the total adsorption model system
5.3.2 Adsorption energy
5.3.3 Density of states calculation
5.3.4 Bader charge calculation
5.3.5 Differential charge
5.4 Results and discussion of P2Ss-adsorbed Li2S surface
5.4.1 Properties of P2S5 and Li2S(110)bulk
5.4.2 Naked Li，S(100)surface
5.4.3 Properties of P2S5-adsorbed Li2S(100)surface
5.4.4 Structure parameters of adsorbed P2S5
5.4.5 Adsorption energy of P2S5
5.4.6 DOS analysis of P2S5 adsorption
5.5 Results and discussion of PCBM-adsorbed MAPbl。surface
5.5.1 PCBM.adsorbed MAPbI，surface
5.5.2 Clean MAPbl，(100)surface
5.5.3 PCBM.adsorbed MAPbI，surface
5.5.4 Structure of PCBM.adsorbed surface
5.5.5 Adsorption energy of PCBM on MAPbl3 surface
5.5.6 Electronic properties of PCBM-adsorbed MAPbl3 surface model
5.5.7 Optical absorption propertie