First-principles core energies of isolated basal and prism screw dislocations in magnesium
First-principles core energies of isolated basal and prism screw dislocations in magnesium
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DOI：
10.1080/21663831.2022.2051763
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发表时间：
2022-03
影响因子：
8.3
通讯作者：
Yang Dan;D. Trinkle
中科院分区：
文献类型：
--
作者：
Yang Dan;D. Trinkle
利用第一性原理能量密度法（EDM）计算了Mg中孤立型基型和棱柱型螺位错核的原子能量，并计算了线能和核能差。位错中的原子能量分布反映了核内的滑移和更远的弹性能。线能量是通过原子能量的总和来计算的，从中可以直接确定核心能量和能量差。我们用两个不同的经典势来比较我们的结果。图摘要影响声明这项工作是第一个精确的，直接的计算孤立位错的核心能量使用密度功能理论通过原子能，应用于镁的核心能量差。
We use first-principles energy density method (EDM) to calculate atomic energies for isolated -type basal and prism screw dislocation cores in Mg and compute line energies and core energy differences. The atomic energy distribution in the dislocations reflect the slip in the cores and the elastic energy further afield. Line energies are computed by summing up atomic energies, from which core energies and energy differences are straightforward to determine. We compare our results with two different classical potentials. GRAPHICAL ABSTRACT IMPACT STATEMENT This work is the first exact, direct calculation of core energies of isolated dislocations using density functional theory via atomic energies, applied to core energy differences in magnesium.