摘要
利用第一原理(first-principles)计算二元合金Fe-Ni、Ni-V及Fe-Cr、Fe-V在不同晶格常数a下的结合能E.并利用这一结果使用最小二乘法拟合该四种二元合金的体弹性模量B.为了验证计算结果,用同样方法计算了Ni-Al合金的晶格常数a,结合能E和体弹性模量B,计算结果与Ni-Al合金的实验结果一致.
The cohesive energies E of Fe - Ni, Ni - V and Fe - Cr, Fe - V binary alloys with various lattice constants a were calculated by the first -principles. At the same time we curve fit the bulk modulus B of these binary alloys using the results and least square mothod. To approve the validity of the results, we calculate the lattice constant a ,cohesive energy E and bulk modulus B of Ni - Al binary alloy in the same method, the results calculated are consistent with the experimental ones.
出处
《辽宁大学学报（自然科学版）》
CAS
2008年第2期97-100,共4页
Journal of Liaoning University：Natural Sciences Edition
基金
辽宁省教育厅基金资助项目(2004F003)
关键词
晶格常数
体弹性模量
第一原理
lattice constant
bulk modulus
the first - principles.
