Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models
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DOI：
10.1103/physrevmaterials.5.063607
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发表时间：
2021-06
影响因子：
3.4
通讯作者：
S. Starikov;D. Smirnova;Tapaswani Pradhan;Y. Lysogorskiy;Harry Chapman;M. Mrovec;R. Drautz
中科院分区：
文献类型：
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作者：
S. Starikov;D. Smirnova;Tapaswani Pradhan;Y. Lysogorskiy;Harry Chapman;M. Mrovec;R. Drautz
铁原子间经典相互作用势的发展是一项有着悠久历史背景的艰巨任务。建立了一种新的用于模拟铁原子间相互作用的势函数，重点描述了晶体缺陷的性质。与之前的研究相比，这里的潜在发展基于力匹配方法，该方法仅需要从头算数据作为参考值。为了验证我们的模型，我们研究了体心立方铁的各种特征，包括点缺陷（空位和自填隙原子）的性质，位错（螺旋和混合型）的Peierls能垒，以及平面缺陷（表面，晶界和堆垛层错）的形成能。该验证还意味着与文献中报道的其他11种原子间相互作用势进行彻底的比较。这种电位正确地再现了最大数量的铁特性，这确保了其优势和更广泛的适用范围相比，其他考虑的经典电位。在这里，通过自扩散系数的估计和高温下面心立方晶格性质的计算来说明该模型的应用。
The development of classical interatomic potential for iron is a quite demanding task with a long history background. A new interatomic potential for simulation of iron was created with a focus on description of crystal defects properties. In contrast with previous studies, here the potential development was based on force-matching method that requires only ab initio data as reference values. To verify our model, we studied various features of body-centered-cubic iron including the properties of point defects (vacancy and self-interstitial atom), the Peierls energy barrier for dislocations (screw and mix types), and the formation energies of planar defects (surfaces, grain boundaries, and stacking fault). The verification also implies thorough comparison of a potential with 11 other interatomic potentials reported in literature. This potential correctly reproduces the largest number of iron characteristics which ensures its advantage and wider applicability range compared to the other considered classical potentials. Here application of the model is illustrated by estimation of self-diffusion coefficients and the calculation of fcc lattice properties at high temperature.