Coherent and semicoherent α/β interfaces in titanium: structure, thermodynamics, migration

作     者：Siqi Wang 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 KongPokfulam RoadHong 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：146-156页

核心收录：

学科分类：0806[工学-冶金工程] 08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

基　　金：S.W.and D.J.S.gratefully acknowledges the support of the Hong Kong Research Grants Council Collaborative Research Fund C1005-19G J.H.acknowledges support of the Early Career Scheme(ECS)grant from the Research Grants Council of Hong Kong SAR,China[Project No.CityU21213921] Donation for Research Projects 9229061 

主　　题：semicoherent microstructure interface 

摘      要：Theα/βinterface is central to the microstructure and mechanical properties of titanium *** investigate the structure,thermodynamics and migration of the coherent and semicoherent Tiα/βinterfaces as a function of temperature and misfit strain via molecular dynamics(MD)simulations,thermodynamic integration and an accurate,DFT-trained Deep *** structure of an equilibrium semicoherent interface consists of an array of steps,an array of misfit dislocations,and coherent *** determines the dislocation and step(disconnection)array structure and habit *** MD simulations show the detailed interface morphology dictated by intersecting disconnection *** steps are shown to facilitateα/βinterface migration,while the misfit dislocations lead to interface drag;the drag mechanism is different depending on the direction of interface *** results are used to predict the nature ofαphase nucleation on cooling through theα-βphase transition.