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Does the embedded atom model have predictive power?
Physics-Uspekhi ( IF 3.1 ) Pub Date : 2021-02-24 , DOI: 10.3367/ufne.2020.01.038761
David K. Belashchenko 1
Affiliation  

Potassium, rubidium, aluminum, iron, nickel, and tin embedded atom models (EAMs) have been used as examples to ascertain how well the properties of a metal are described by EAM potentials calculated from the shape of shock adiabats and/or static compression data (from a function of cold pressure). Verification of the EAM potential implies an evaluation of its predictive power and an analysis of the agreement with experiment both at 0 or 298 K and under shock compression. To obtain consistent results, all contributions of collectivized electrons to energy and pressure need to be taken into consideration, especially in transition metals. Taking account of or ignoring electron contributions has little effect on the calculated melting lines of the models, self-diffusion coefficients, and viscosity. The shape of the melting line is sensitive to the behavior of the repulsive branch of the pair contribution to the EAM potential at small distances.



中文翻译:

嵌入式原子模型是否具有预测能力?

钾,rub,铝,铁,镍和锡的嵌入原子模型(EAM)已用作示例,以确定通过冲击绝热体的形状和/或静态压缩数据计算出的EAM势能很好地描述了金属的性能(由于冷压力的作用)。验证EAM电位意味着评估其预测能力,并在0或298 K以及在冲击压缩下与实验进行一致性分析。为了获得一致的结果,必须考虑电子对能量和压力的所有贡献,尤其是在过渡金属中。考虑或忽略电子贡献对模型的计算熔解线,自扩散系数和粘度几乎没有影响。

更新日期:2021-02-24
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