Atomistic modeling of the γ and γ′-phases of the Ni-Al system
Atomistic modeling of the γ and γ′-phases of the Ni-Al system
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DOI：
10.1016/j.actamat.2003.11.026
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发表时间：
2004-04-05
期刊：
影响因子：
9.4
通讯作者：
Mishin, Y
中科院分区：
文献类型：
--
作者：
Mishin, Y
通过拟合实验数据和第一性原理数据，提出了Ni3Al的一种新的嵌入原子势。势描述了Ni3Al、点缺陷、平面缺陷、Lis以及Ni-Ad相图上的γ场和γ′场的晶格性质。应用势计算了三种不同取向的Ni/Ni3Al相界面的能量。根据取向的不同，界面能在12 ~ 46mj /m(2)之间变化。与Ni/Ni3Al界面相比，存在于高温下的相干γ / γ′界面具有更强的弥漫性和更低的能量。(C) 2003材料学报。Elsevier Ltd.出版。版权所有。
A new embedded-atom potential has been developed for Ni3Al by fitting to experimental and first-principles data. The potential describes lattice properties of Ni3Al, point defects, planar faults, Lis well as the gamma and gamma' fields on the Ni-Ad phase diagram. The potential is applied to calculate the energies of coherent Ni/Ni3Al interphase boundaries with three different crystallographic orientations. Depending on the orientation, the interface energy varies between 12 and 46 mJ/m(2). Coherent gamma/gamma' interfaces existing at high temperatures are shown to be more diffuse and are likely to have a lower energy than Ni/Ni3Al interfaces. (C) 2003 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.