Arithmetic extraction of elastic constants of cubic crystals from first-principles calculations of stress
Arithmetic extraction of elastic constants of cubic crystals from first-principles calculations of stress
复制标题
从应力第一性原理计算中算术提取立方晶体的弹性常数
DOI：
10.1016/j.commatsci.2014.08.048
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发表时间：
2015
影响因子：
3.3
通讯作者：
W. Liu, X.B. Wu, X.Y. Li, C.S. Liu, Q.F. Fang
中科院分区：
文献类型：
--
作者：
W. Liu, X.B. Wu, X.Y. Li, C.S. Liu, Q.F. Fang
在从能量或应力的第一性原理计算中提取立方晶体的弹性常数时，所采用的晶格常数与真实值的相对偏差（Δ a/a0）不可避免地被加到所施加的弹性应变的对角分量中，这可能导致体积模量B和四分之一剪切模量C′的相当大的误差。本文提出了一种从应力的第一性原理计算中提取B和C′的算法，大大减少了由Δ a/a0引起的误差传递。用该方案计算了α-Fe的弹性常数，与用最小二乘方法从能量和应力的同能级第一性原理计算中得到的结果吻合得很好.计算了合金浓度为0.78at.%的Fe基二元合金的杨氏模量E和多晶剪切模量G都令人满意的一致性在0 K的数据推导出从现有的实验测量。理论依据和实验结果均表明，本文提出的方法能准确有效地提取立方晶体的平衡弹性常数。
In the extraction of elastic constants of cubic crystals from first-principles calculations of energy or stress, the relative deviation of the adopted lattice-constants from true values (Δ a/a 0) is inevitably added to the diagonal components of the applied elastic strains, which might lead to sizeable inaccuracy of bulk modulus B and tetragonal shear modulus C′. This paper suggests an arithmetic scheme that dramatically decrease the error transfer from Δ a/a 0 in the extraction of B and C′ from first-principles calculations of stress. By using this scheme, we compute the elastic constants of α-Fe, which are all in good agreement with those extracted by least-squares scheme from the same level first-principles calculations of energy and stress. The computed Young’s modulus E and polycrystalline shear modulus G of Fe-base binary alloys at alloy concentration of 0.78 at.% are both satisfactorily consistent with the data at 0 K deduced from the available experimental measurements. Theoretical basis and tests both indicate that the suggested scheme is accurate and efficient in extracting elastic constants of cubic crystals at equilibrium.
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影响因子：
3.7
作者：
Hualei Zhang;B. Johansson;L. Vitos
通讯作者：
Hualei Zhang;B. Johansson;L. Vitos
DOI：
10.1088/0953-8984/22/27/275402
发表时间：
2010-07
期刊：
Journal of Physics: Condensed Matter
影响因子：
--
作者：
Hualei Zhang;M. Punkkinen;B. Johansson;L. Vitos
通讯作者：
Hualei Zhang;M. Punkkinen;B. Johansson;L. Vitos
DOI：
10.1073/pnas.30.9.244
发表时间：
1944-01-01
影响因子：
11.1
作者：
Murnaghan, FD
通讯作者：
Murnaghan, FD
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
2.3
作者：
R. Wentzcovitch;N. Ross;G. D. Price
通讯作者：
R. Wentzcovitch;N. Ross;G. D. Price