ELASTIC-CONSTANTS OF HEXAGONAL TRANSITION-METALS - THEORY
ELASTIC-CONSTANTS OF HEXAGONAL TRANSITION-METALS - THEORY
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DOI：
10.1103/physrevb.51.17431
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发表时间：
1995-06-15
影响因子：
3.7
通讯作者：
ERIKSSON, O
中科院分区：
文献类型：
--
作者：
FAST, L;WILLS, JM;ERIKSSON, O
所有六方 4d 过渡金属（Y、Zr、Tc 和 Ru）和 5d 过渡金属 Re 和 Os 的五个不同弹性常数均已使用全势线性松饼锡轨道法通过第一性原理电子结构计算计算出来。计算数据与实验值的吻合度在30%以内。我们使用实验数据证明，六方过渡金属比立方过渡金属更好地遵循柯西关系。这是因为对于所有类型的剪切机，六方材料的态密度形状比立方金属更大程度地保持其形式。我们引入归一化弹性常数 C ij′= C ij/B，其中 B 是体积模量，它显示出六方过渡金属的规则行为，而立方过渡金属则观察到较大的不规则性。全势计算很好地再现了这些规则和不规则的行为。
The five different elastic constants of all the hexagonal 4d transition metals (Y, Zr, Tc, and Ru) and the 5d transition metals Re and Os have been calculated by means of first-principles electronic-structure calculations using the full-potential linear muffin-tin orbital method. The calculated data agree with the experimental values within∼ 30%. We demonstrate, using experimental data, that the hexagonal transition metals obey the Cauchy relations much better than the cubic ones. This is due to the fact that the shape of the density of states for the hexagonal materials retains its form to a larger extent, for all types of shears, than it does for the cubic metals. We introduce normalized elastic constants C ij′= C ij/B, where B is the bulk modulus, which show a regular behavior for the hexagonal transition metals, in contrast to the cubic transition metals, where large irregularities are observed. These regular as well as irregular behaviors are well reproduced by the full-potential calculations.