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中国物理学会期刊

第一性原理计算α-ScDx(D=H,He)的弹性常数

CSTR: 32037.14.aps.60.076201

First-principles calculation for elastic constantsof α-ScDx(D=H, He)

CSTR: 32037.14.aps.60.076201
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  • 本文采用第一性原理方法研究了α相钪氢化合物(α-ScH x )和α相钪氦化合物(α-ScHe x )的弹性常数,其中x=0,1/4,1/8,1/32表示H原子和He原子在α-ScDx(D=H,He)中的浓度.研究结果表明,对于钪,氢和氦对晶体的弹性性质的影响截然不同.钪氢化合物晶体的弹性常数基本上随着晶体中氢的浓度增加而增加,这跟实验测量得出的结论一致;然而,钪氦化合物体系的弹性常数几乎随着氦浓度的

     

    The elastic constants of α-ScH x (x=0, 1/4, 1/8, 1/32) and α-ScHe x (x=0, 1/4, 1/8, 1/32) are studied by the first-principles method. It is found that the addition of hydrogen to the scandium has an effect greatly different from the addition of helium to this rare-earth metal. The elastic constants of the α-ScH x system almost increase with hydrogen concentration increasing, which is in agreement with the experimental observation. Whereas, in the case of α-ScHe x system, the elastic constants almost decrease with the increase of helium concentration.

     

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