海外学者短期讲学课程报名通知
课程名称：材料计算及其应用
报名联系人：朱炫灿 (zhuxc14@mails.tsinghua.edu.cn)
报名截止时间：2017年4月9日下午5点（邮件报名即可，需要提供学号、姓名、院系信息）
上课安排：4月10日至4月13日 9:50-12:15 4月14日8:00-11:25
课程名称：材料计算及其应用（Computational Materials Science and its Applications）
授课语言：英文
上课时间：2017.4.10到2017.4.14(春季学期)
上课地点：待定
总学时：16（讲课14学时，讨论2学时）
总学分：1
课程类别：海外学者短期讲学课程
选课学生范围：本科生和研究生
授课老师：张豪副教授（阿尔伯塔大学-加拿大）
邀请人：史翊翔副教授
张豪简介：加拿大阿尔伯塔大学（University of Alberta）化学与材料工程系副教授，1996年获得清华大学材料科学与工程系学士学位，1999年获得清华大学材料科学与工程系硕士学位，2005获得普林斯顿大学机械与航天工程系博士学位，2005年至2007年担任普林斯顿大学助理研究员，2007年至今任职于阿尔伯塔大学。主要研究方向：纳米颗粒界面动力学、纳米材料力学响应、金属玻璃原子形变机制、近中性pH应力腐蚀开裂中裂纹萌生和扩展的多尺度模拟、铁的氢脆、ZnS纳米颗粒相变、中温干法CO2捕集等。
课程内容简介:
The aim of this course is to introduce modern computational material science, i.e., computation and simulation techniques to study materials science, with emphasis on atomistic modeling methodologies and their applications. We will cover all range of simulation techniques, i.e., density functional theory, molecular dynamics, Monte Carlo, phase field model, and finite element method. However, focuses will be on atomistic modeling methods. Students will be introduced to the basis for the simulation techniques, learn how to use computational modeling, and how to present and interpret the results of simulations. The students will work with simulation modules to reinforce concepts learned in the lectures.
教学大纲：
• Introduction to Computational Materials Science
• Basics of Statistical Mechanics
• Molecular Dynamics
o Initial conditions, introducing defects
o Boundary conditions
o Methods for constant temperature and pressure simulations
o Tricks of the trade (neighbor lists, potential cutoffs, etc.)
o Interatomic potentials
Pair potentials and their limitations
Potentials for ionic systems, ceramics
Many-body potentials for metals
Many-body potentials for covalently bounded systems
o Analysis of the simulation results
Equilibrium properties (energy, temperature, pressure, velocity distributions)
Structural properties (geometrical tessellation, pair correlation functions, atomic level stresses)
Dynamic properties (diffusion, time correlation functions)
• Monte Carlo
o The basics of Monte Carlo
o Monte Carlo integration, thermodynamic averages
o Importance sampling, Metropolis scheme
o Lattice Monte Carlo, Ising model
o Multi-state Potts models
o Kinetic Monte Carlo
• Density Functional Theory, Phase Field, and Finite Element |
