表面与界面能 计算材料学课件.pdf

计算材料学 The Computational Materials Science A new way of thinking… Zhaohui Jin School of Materials Science and Engineering Shanghai Jiao Tong University 特征尺度– time length scale Raabe, D. ( 1998) Computational Materials Science (Wiley-VCH, Weinheim). ‘modelingmodeling’ andand ‘simulationsimulation’ modelingmodeling It describes the classical scientific method of formulating a simplified imitation of a real situation with preservation of its essentialessential featuresfeatures. In other words, a model describes a part of a real system by using a similar but simpler structure. simulation Simulation is essentially the putting of numbers into the model and derivingderiving thethe numericalnumerical endend--resultsresults ofof lettingletting thethe modelmodel runrun onon aa computer. A simulation can never be better than the model on which it relies. 计算材料学计算材料学 实验 材料科学问题 微观层次微观层次 介观层次 模型体系 理论 原子层次原子层次 电子层次 模拟计算 结果分析