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Phonon and thermodynamic properties of bcc transition metals using MEAM potentials
Indian Journal of Physics ( IF 1.6 ) Pub Date : 2019-06-12 , DOI: 10.1007/s12648-019-01497-5
Gwang-Byol Jong , Pom Song , Hak-Son Jin

Recently, Jin et al. (Appl. Phys. A 120:189, 2015) have improved the modified embedded atom method (MEAM) potentials for metals. The validity of those potentials for the body-centered cubic (bcc) transition metals, Cr, Fe, Mo, Nb, Ta, V, and W, is examined by reproducing the phonon and thermodynamic properties, studied both experimentally and theoretically a lot. The phonon dispersion curve and density of states are plotted. Also, several thermal properties, including the linear thermal expansion coefficient, molar heat capacity at constant volume, Debye temperature, and Grüneisen parameter, are calculated within the quasiharmonic approximation. All results are discussed in light of available calculated and measured data. Though some discrepancies are observed in the individual results, the phonon and thermodynamic properties considered here are predicted reasonably well by the present model for these metals on the whole.

中文翻译:

使用MEAM势的bcc过渡金属的声子和热力学性质

最近,Jin等。(Appl。Phys。A 120:189,2015)已​​改进了金属的改进的嵌入原子方法(MEAM)势。通过重现声子和热力学性质,对体心立方过渡金属Cr,Fe,Mo,Nb,Ta,V和W的电势的有效性进行了实验和理论上的大量研究。绘制了声子色散曲线和状态密度。同样,在准谐波近似中计算了一些热特性,包括线性热膨胀系数,恒定体积下的摩尔热容,德拜温度和Grüneisen参数。将根据可用的计算和测量数据讨论所有结果。尽管在各个结果中发现了一些差异,
更新日期:2019-06-12
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