Accurate methods and an efficient workflow for computing and documenting dislocation core energies are developed and applied to $\frac{1}{2}\langle 111\rangle$ and $\langle 100\rangle$ dislocations in five body-centered cubic (bcc) metals W, Ta, V, Mo, and $\alpha$-Fe represented by 13 model interatomic potentials. For each dislocation type, dislocation core energies are extracted for a large number of dislocation characters thoroughly sampling the entire 2-space of crystallographic line orientations of the bcc lattice. Of particular interest, core energies of the $\frac{1}{2}\langle 111\rangle \left\{110\right\}$ dislocations are found to be distinctly asymmetric with respect to the sign of the character angle, whereas core energies of $\langle 100\rangle \left\{110\right\}$ junction dislocations exhibit marked cusps for line orientations vicinal to the closed-packed $\langle 111\rangle$ directions. Our findings furnish substantial insights for developing accurate models of dislocation core energies employed in mesoscale dislocation dynamics simulations of crystal plasticity.

中文翻译：

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bcc金属中位错的核心能量

开发了用于计算和记录位错核心能量的准确方法和高效工作流程，并将其应用于 $\frac{\mathrm{1个}}{2}〈111〉$ 和 $〈100〉$ 五种以体心立方立方（bcc）金属W，Ta，V，Mo和 $\alpha$-Fe以13种模型间原子势表示。对于每种位错类型，提取大量位错字符的位错核心能量，并彻底采样bcc晶格的整个2空间晶体取向。特别令人感兴趣的是，$\frac{\mathrm{1个}}{2}〈111〉\left\{110\right\}$ 发现位错相对于字符角的符号明显不对称，而 $〈100〉\left\{110\right\}$ 交界处脱位显示出明显的尖点，表明密闭包装的线方向不重要 $〈111〉$指示。我们的发现为开发用于晶体可塑性的中尺度位错动力学模拟中的位错核心能量的精确模型提供了重要的见识。