Structures and energetics of semicoherent interfaces of precipitates in hcp/bcc systems:A molecular dynamics study

作     者：Jin-Yu Zhang Fu-Zhi Dai Zhi-Peng Sun Wen-Zheng Zhang Jin-Yu Zhang;Fu-Zhi Dai;Zhi-Peng Sun;Wen-Zheng Zhang

作者机构：Key Laboratory of Advanced Materials(MOE)School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Science and Technology of Advanced Functional Composite LaboratoryAerospace Research Institute of Materials&Processing TechnologyBeijing 100076China Science and Technology on Reactor System Design Technology LaboratoryNuclear Power Institute of ChinaChengdu 610041China 

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

年 卷 期：2021年第67卷第8期

页      面：50-60页

核心收录：

学科分类：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）] 

基　　金：Supports from the National Key Research and Development Program of China(Grant No.2016YFB0701304) the National Natural Science Foundation of China(Grant No.51871131) 

主　　题：Interface Misfit dislocation Precipitate 

摘      要：α/β(hcp/bcc)interfaces are of great importance in the microstructure development and the mechanical properties of titanium and zirconium *** work contributes to the study of interface energetics and interfacial structures of the precipitate in the hcp/bcc system based on a simulation study using molecular statics(MS)and molecular dynamics(MD).The input orientation relationship(OR)was calculated based on the O-line *** on the energy of the interfaces containing the invariant line(IL),two preferred facets were determined by the Wulff construction,which explained the observed orientations of the habit plane(HP)and the side facet(SF).The deviation of the observed precipitate morphology from the equilibrium shape was discussed in terms of interface *** structures of the interfaces surrounding a three-dimensional(3 D)precipitate,including the preferred facets and the end face,were obtained at the atomic *** simulated dislocation structures and atomic structures in these interfaces are in good agreement with those of the experimental observations for Ti-Cr alloys.A method was suggested for modifying the O-cell structure with the guidance of the relaxed structure,yielding consistency between the calculated dislocation structure based on the generalized O-element approach and the simulation results.