Theoretical tensile stress in tungsten single crystals by full-potential first-principles calculations
Theoretical tensile stress in tungsten single crystals by full-potential first-principles calculations
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DOI：
10.1016/s0921-5093(97)00329-8
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发表时间：
1997-08-30
期刊：
影响因子：
6.4
通讯作者：
Vitek, V
中科院分区：
文献类型：
--
作者：
Sob, M;Wang, LG;Vitek, V
首次采用全势LAPW方法对理论抗拉强度进行了完全自洽的从头计算。作为一个具体的例子，分析了单晶钨沿（001）和（111）方向单轴沿着加载的抗拉强度。尽管钨几乎是弹性各向同性的（C-44近似于C '），但理论抗拉强度表现出明显的各向异性（sigma（001）（th）= 0.289 Mbar，sigma（111）（th）= 0.401 Mbar）。这种各向异性的解释在体心立方，费用和简单的立方结构，发生在计算的变形路径之间的结构能量差异。理论结果与沿着（110）方向生长的钨晶须的实验值（0.247 +/- 0.036 Mbar）相比是有利的。(C)1997年Elsevier Science S.A.
Fully self-consistent ab initio electronic structure calculation of theoretical tensile strength is performed for the first time using full-potential LAPW method. As a specific example, tensile strength of single-crystalline tungsten loaded uniaxially along the (001) and (111) directions is analyzed. Although tungsten is elastically nearly isotropic (C-44 approximate to C'), theoretical tensile strength exhibits a marked anisotropy (sigma(001)(th) = 0.289 Mbar, sigma(111)(th) = 0.401 Mbar). This anisotropy is explained in terms of structural energy differences between bcc, fee and simple cubic structures which occur on the calculated deformation paths. Theoretical results compare favorably with experimental value of 0.247 +/- 0.036 Mbar obtained for tungsten whiskers grown along the (110) direction. (C) 1997 Elsevier Science S.A.