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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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Ti1-xVx及Ti1-xNbx合金晶格参数、体模量及相稳定性的第一原理研究
, PP. 1042-1048
Keywords: 钛合金,晶格参数,体模量,相稳定性,第一原理计算
Abstract:
利用基于密度泛函理论的第一原理精确Muffin-Tin轨道(EMTO)方法结合相干势近似(CPA),研究了Ti1-xVx与Ti1-xNbx合金中α(α'),ω及β相的晶格常数、体模量及相稳定性随成分的变化.结果表明,Ti-V合金中随着V含量的增加,α(α')相晶格参数aα$减小,cα/aα略有增加,ω相晶格参数aω及cω/aω同时减小,β相晶格参数aβ减小;Ti-Nb合金中随Nb含量的增加,aα几乎不变,cα/aα增加,aω增加,cω/aω减小,aβ几乎不变.随V及Nb含量的增加,ω与β相的晶格错配度线性增加.V和Nb均能提高三相的体模量,且增加β相对于其它两相的稳定性.
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