摘要
基于实验观测到的界面位向关系,针对钛中α/ω界面开展了第一性原理密度泛函计算研究。根据α、ω两相不同的表面终端和界面原子配位类型,构建和计算了24种可能的α{1100}/ω{1100}界面原子模型。结果显示,有5种界面结构在能量上具有相近优势,在钛中可能同时出现,其平均界面能为0.100 J/m2(计入错配应变),或0.029 J/m2(不计入错配应变)。
Based on the experimentally characterized orientation relationship, the first-principles density function theory calculation was performed to study the α/ω interface in titanium. According to different surface termination and interface coordination types, a total of 24 possible atomistic interface models of α{11 00}/ω{11 00} were constructed and calculated. The results show that five interface structures are favored in energy and can co-exist in titanium, and the average interface energy with and without the misfit strain energy is predicted as 0.100 and 0.029 J/m^2, respectively.
作者
朱律齐
万维锋
江勇
刘会群
易丹青
Zhu Lvqi1,2, Wan Weifeng1,2, Jiang Yong1,2,3, Liu Huiqun1,2, Yi Danqing1,2(1. Central South University, Changsha 410083, China; Key Laboratory of Non-ferrous Materials, Ministry of Education, Changsha 410083, China;3. State Key Laboratory for Powder Metallurgy, Changsha 410083, China)
出处
《稀有金属材料与工程》
SCIE
EI
CAS
CSCD
北大核心
2018年第10期3058-3062,共5页
Rare Metal Materials and Engineering
基金
国家重点基础研究发展计划("973"计划)(2014CB644001-2)
关键词
钛
α/ω界面
界面能
共格应变
第一性原理
titanium
a/r.o interface
interface energy
coherent strain
first-principles
