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Thermodynamic properties of fcc metals using reparameterized MEAM potentials
Indian Journal of Physics ( IF 1.6 ) Pub Date : 2021-03-05 , DOI: 10.1007/s12648-020-01921-1
Hak-Son Jin , Pom Song , Chung-Guk Jon , Jong-Chol Kim

The modified embedded atom method (MEAM) potentials of Jin et al. (Appl Phys A 120:189, 2015) are reparameterized through fitting the available experimental data and ab initio results of several physical properties better for seven face-centered cubic metals, Ag, Al, Au, Cu, Ni, Pd, and Pt. Results for the structure stabilities, point defects, and phonon dispersion properties are in better agreement with the measured values than those from the original MEAM potentials, showing the reliability of the reparameterized potentials. Also, the thermodynamic properties for these metals are studied within the quasi-harmonic approximation. Calculation results for the temperature dependence of lattice constants, thermal expansion coefficients, molar heat capacities at constant volume and/or constant pressure, isothermal and adiabatic bulk moduli, Grüneisen parameters, and Debye temperatures are compared to those from the earlier embedded atom methods and ab initio method calculations as well as the experimental data.



中文翻译:

使用重新参数化的MEAM势的fcc金属的热力学性质

Jin等人的改进的嵌入原子方法(MEAM)势。(Appl Phys A 120:189,2015)通过拟合可用的实验数据和从头开始的几种物理性质的更好结果进行了重新参数化,这七种以面心为中心的立方金属(Ag,Al,Au,Cu,Ni,Pd和Pt)具有更好的性能。结构稳定性,点缺陷和声子弥散特性的结果与原始MEAM电位的测量值更符合实测值,表明了重新参数化电位的可靠性。同样,在准谐波近似中研究了这些金属的热力学性质。晶格常数,热膨胀系数,在恒定体积和/或恒定压力下的摩尔热容,等温和绝热体积模量与温度的关系的计算结果,

更新日期:2021-03-07
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