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Interatomic Potentials Transferability for Molecular Simulations: A Comparative Study for Platinum Gold and Silver

机译:分子模拟的原子间电势传递性:铂金和银的比较研究

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摘要

A perfectly transferable interatomic potential that works for different materials and systems of interest is lacking. This work considers the transferability of several existing interatomic potentials by evaluating their capability at various temperatures, to determine the range of accuracy of these potentials in atomistic simulations. A series of embedded-atom-method (EAM) based interatomic potentials has been examined for three precious and popular transition metals in nanoscale studies: platinum, gold and silver. The potentials have been obtained from various credible and trusted repositories and were evaluated in a wide temperature range to tackle the lack of a transferability comparison between multiple available force fields. The interatomic potentials designed for the single elements, binary, trinary and higher order compounds were tested for each species using molecular dynamics simulation. Validity of results arising from each potential was investigated against experimental values at different temperatures from 100 to 1000 K. The data covers accuracy of all studied potentials for prediction of the single crystals’ elastic stiffness constants as well as the bulk, shear and Young>’s modulus of the polycrystalline specimens. Results of this paper increase users’ assurance and lead them to the right model by a way to easily look up data.
机译:缺乏适用于不同材料和感兴趣系统的可完美转移的原子间电势。这项工作通过评估它们在各种温度下的能力来考虑几种现有原子间电势的可转移性,从而确定这些势在原子模拟中的准确性范围。在纳米研究中,针对三种贵重且流行的过渡金属,已经研究了一系列基于嵌入原子方法(EAM)的原子间电势:铂,金和银。从各种可靠和可信赖的存储库中获得了潜力,并在较宽的温度范围内对其进行了评估,以解决在多个可用力场之间缺乏可传递性比较的问题。使用分子动力学模拟对每种物种测试了为单个元素,二元,三元和更高阶化合物设计的原子间电势。针对从100到1000 K的不同温度下的实验值,研究了每种电势产生的结果的有效性,数据涵盖了所有研究的电势的准确性,这些电势可用于预测单晶的弹性刚度常数以及体积,剪切力和Young 多晶样品的模量。本文的结果增强了用户的保证,并通过轻松查找数据的方式将他们引向正确的模型。

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