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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(英文),2018,47(10):3058~3062.[Lvqi Zhu,Weifeng Wan,Yong Jiang,Huiqun Liu and Danqing Yi.First-principles study of the α/ω interface in titanium[J].Rare Metal Materials and Engineering,2018,47(10):3058~3062.]
First-principles study of the α/ω interface in titanium
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Received:January 03, 2017  Revised:August 09, 2018
DOI:
Key words: Titanium  α/ω interface  interface energy  coherent strain  first-principles
Foundation item:国家重大基础研究(973计划)项目(子课题号2014CB644001-2)
Author NameAffiliation
Lvqi Zhu,Weifeng Wan,Yong Jiang,Huiqun Liu and Danqing Yi  
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Abstract:
      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.