Atomistic Simulation of Phase Transformation and Fracture in Ordered Intermetallics

作     者：P.C.Clapp C.S.Becquart D.Kim Y.Shao J.A.Rifkin Center for Materials Simulation,Institute of Materials Science,University of Connecticut,Storrs,CT 06269-3136,USA 

出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)

年 卷 期：1993年第9卷第5期

页      面：355-359页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

主　　题：computer simulation phase transformation fracture ordered intermetallics 

摘      要：A review of computer simulations carried out at our Center for Materials Simulation applied to stud- ying the different atomistic processes of fracture and displacive (martensitic) transformations is pres- *** these processes can happen extremely rapidly and involve only a small number of atoms initially,they are ideally suited for molecular dynamics type simulations which can currently only span times of the order of one nanosecond and involve at most a million atoms.A method is also presented for simulating much larger samples for much longer times through the use of the Monte-Carlo technique combined with a Ginzburg-Landau free energy functional,where the rele- vant material parameters are determined from molecular dynamics runs on the same alloy system.A summary of studies on fracture simulations in the ordered intermetallics NiAI and RuAl is given,as well as a discussion of the observation and analysis of the heterogeneous nucleation of the martensitic transformation in NiAI which shows localized soft mode *** is concluded that computer simulations,whether of the atomistic molecular dynamics type or of the larger scale Monte-Carlo variety,are rapidly becoming of greater and greater use in understanding the properties of solids under a wide rancle of temperature and stress conditions.