朱律齐,万维锋,江勇,刘会群,易丹青.钛中α/ω界面的第一性原理计算研究[J].稀有金属材料与工程,2018,47(10):3058~3062.[Lvqi Zhu,Weifeng Wan,Yong Jiang,Huiqun Liu,Danqing Yi.First-principles study of the α/ω interface in titanium[J].Rare Metal Materials and Engineering,2018,47(10):3058~3062.]
钛中α/ω界面的第一性原理计算研究
投稿时间:2017-01-03  修订日期:2018-08-09
中文关键词:    α/ω界面  界面能  共格应变  第一性原理
基金项目:国家重大基础研究(973计划)项目(子课题号2014CB644001-2)
中文摘要:
      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,构建和计算考察了24种可能的α{1-100}/ω{1-100}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0.100J/m2(计入错配应变),或0.029J/m2(不计入错配应变)。计算结果为后续开展钛及钛合金的相场模拟并揭示其相变机制提供重要依据。
First-principles study of the α/ω interface in titanium
英文关键词:Titanium  α/ω interface  interface energy  coherent strain  first-principles
英文摘要:
      Based on the experimental orientation relationship, first-principles density function theory calculations were performed to study the α/ω interface in titanium. With different surface termination and interface coordination types, a total of 24 possible atomistic interface models of the α{1-100}/ω{1-100} were constructed and calculated. Five interface structures were favored in energy and may co-present in titanium, and the average interface energy was predicted as 0.100 J/m2 with including the misfit strain energy, and 0.029 J/m2 without including the misfit strain energy, respectively. These results are helpful in supporting the future phase-field simulations and in clarifying the phase transformation mechanisms in titanium.
作者单位E-mail
朱律齐 中南大学材料科学与工程学院 879040760@qq.com 
万维锋 中南大学材料科学与工程学院  
江勇 中南大学材料科学与工程学院 yjiang@csu.edu.cn 
刘会群 中南大学材料科学与工程学院 liuhuiqun@csu.edu.cn 
易丹青 中南大学材料科学与工程学院 Danqing@csu.edu.cn 
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