Finite-temperature screw dislocation core structures and dynamics in α-titanium

作     者：Anwen Liu Tongqi Wen Jian Han David J.Srolovitz 

作者机构：Department of Materials Science and EngineeringCity University of Hong KongHong Kong SARChina Department of Mechanical EngineeringThe University of Hong KongHong Kong SARChina 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2023年第9卷第1期

页      面：12-24页

核心收录：

学科分类：081203[工学-计算机应用技术] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0835[工学-软件工程] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：Research Grants Council  University Grants Committee  研究資助局  (9229061  CityU21213921) 

主　　题：dislocation dynamics locking 

摘      要：A multiscale approach based on molecular dynamics(MD)and kinetic Monte Carlo(kMC)methods is developed to simulate the dynamics of an(a)screw dislocation inα-*** free energy barriers for the core dissociation transitions and Peierls barriers for dislocation glide as a function of temperature are extracted from the MD simulations(based on machine learning interatomic potentials and optimization);these form the input to kMC *** random walk trajectories from kMC agree well with those predicted by *** some planes,dislocations move via a locking-unlocking ***,some dislocations glide in directions that are not parallel with the core dissociation *** MD/kMC multiscale method proposed is applicable to dislocation motion in simple and complex materials(not only screw dislocations in Ti)as a function of temperature and stress state.