摘要
采用第一性原理赝势平面波方法,并基于虚拟晶体势函数近似(VCA),计算分析了合金元素Zr浓度变化对NiAl合金力学性能的影响,以确定Zr可改善NiAl合金低温塑性的最佳含量。对弹性模量的计算分析结果表明,Zr微合金化B2-NiAl晶体在x(Zr)=0.01%附近的硬度最大,延性最差;在x(Zr)=0.02%附近硬度最小,而在x(Zr)=0.05%附近的延性最好;与纯净的NiAl晶体相比,在x(Zr)=0.3%～0.45%区间,Zr微合金化晶体的硬度得到了明显提高,而在x(Zr)=0.03%～0.05%和x(Zr)=0.1%～0.45%区间延性得到了有效的改善。
To determine the optimum Zr content for improving low-temperature ducti effects of Zr concentration on the mechanical properties of NiAl were calculated and lity of NiAl alloy,the analyzed, using first- principle pseudopotential plane-wave method and based on virtual crystal potential function approximation. The results from the elastic modulus calculation and analysis show that with Zr molar content of about 0.01% ,Zr-alloyed B2-NiAl crystal has the maximum hardness and the lowest ductility. With Zr molar co- ntent of about 0.02%and 0.05% ,the crystal has the minimum hardness and the best ductility,respective- ly. Compared with pure NiA1 crystal, Zr-alloyed crystal has obviously-improved hardness with Zr molar content of 0.3 %- 0.45% ,and effectively-improved ductility with Zr molar content of 0.1%-0.45%.
出处
《稀有金属与硬质合金》
CAS
CSCD
北大核心
2013年第4期47-51,共5页
Rare Metals and Cemented Carbides
基金
国家自然科学基金(51071065)
湖南大学汽车车身先进设计制造国家重点实验室自主课题(71075003)
湖南省普通高校青年骨干教师项目
关键词
B2-NiAl
Zr微合金化
赝势平面波方法
虚拟晶体势函数近似
弹性模量
第一性原理计算
B2-NiAl
Zr microalloying
pseudopotential plane wave method
virtual crystal potential function approximation
elastic modulus
first-principle calculation
