Direct first-principles chemical potential calculations of liquids
Direct first-principles chemical potential calculations of liquids
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DOI：
10.1063/1.4749287
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发表时间：
2012-09-07
影响因子：
4.4
通讯作者：
van de Walle, Axel
中科院分区：
文献类型：
--
作者：
Hong, Qi-Jun;van de Walle, Axel
我们提出了一个方案，大大提高了Widom的粒子插入方法的效率，有效地采样腔，同时计算提供的物理系统的化学势的积分。这一思想使我们能够直接从第一性原理计算液体的化学势，而不需要通常使用的热力学积分方法中所必需的任何参考系。作为一个例子，我们应用我们的计划，结合密度泛函的形式主义，计算的化学势的液体铜。计算的化学势进一步用于定位熔化温度。计算结果与实验结果吻合较好。(C)2012年美国物理学会。[http：//dx.doi.org/10.1063/1.4749287]
We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used thermodynamic integration method. As an example, we apply our scheme, combined with the density functional formalism, to the calculation of the chemical potential of liquid copper. The calculated chemical potential is further used to locate the melting temperature. The calculated results closely agree with experiments. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4749287]