第三元素を添加したNi/Ni_3Al結晶格子の第一原理計算による構造解析(J08-2 界面・化合物,J08 原子系の計算力学シミュレーション)

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The lattice constant, bulk modulus and distribution of electron density of Ni and Ni_3AAl unit lattices including the dopant atoms B, Cr and W are evaluated with the Vienna Ab-initio Simulation Package (VASP) using generalized gradient approximation (GGA) and ultrasoft pseudopotential. The lattice constant is expanded by all the doping elements. Here we define the lattice misfit δ between Ni and Ni_3AAl unit lattices with doping elements, from the viewpoint of the misfit between γ and γ' of Ni-based superalloys. It is suggested that the combination of B-doped Ni and Ni_3AAl leads the smallest positive misfit of δ=+0.008, while that of W-doped Ni and Cr-doped Ni_3AAl does the negative misfit of δ=-0.008. The bulk modulus of Ni and Ni_3AAl are-increased significantly by W-dope.
一般社団法人日本機械学会の論文
2004-09-04