Investigating effect of disorder degree on thermodynamic properties in Cu3Au alloy from pseudo-atomic potentials
Investigating effect of disorder degree on thermodynamic properties in Cu3Au alloy from pseudo-atomic potentials
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从赝原子势研究无序度对Cu3Au合金热力学性能的影响
DOI：
10.1016/j.jallcom.2018.01.004
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发表时间：
2018-04-05
影响因子：
6.2
通讯作者：
Chen, Nanxian
中科院分区：
文献类型：
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作者：
Song, Hongquan;Tian, Fuyang;Chen, Nanxian
虽然Cu 3Au合金，作为一个原型，经常被用来研究从完全有序到完全无序相的转变，非常有限的研究集中在不同的无序度的Cu 3Au合金之间的热性能的差异。在这项工作中，我们提出了伪原子势（PAP），并使用优雅的陈-莫比乌斯反演方法提取PAP的Cu 3Au从现有的实验。通过计算的平衡体性质、有序和无序合金的振动熵差与已有结果的一致性以及分子动力学对Cu 3Au热膨胀系数的模拟，评价了PAP的有效性。在PAP的基础上，研究了不同无序度的Cu 3Au合金的热力学性质和有序-无序转变温度。我们预测了无序和有序合金之间的正比热容差。(C)2018 Elsevier B. V.版权所有。
While the Cu3Au alloy, as an archetype, is often used to investigate the transformation from fully ordered to fully disordered phases, very limited studies focused on the difference of the thermal performance between the Cu3Au alloys with different disorder degrees. In this work, we propose the pseudo-atomic potential (PAP) and use the elegant Chen-Mobius inversion method to extract the PAP for Cu3Au from the available experiments. The validity of PAPs is evaluated by the consistence of our calculated equilibrium bulk properties, vibrational entropy difference between the ordered and disordered alloys with the available results and the simulation of molecular dynamics on the thermal expansion coefficient of Cu3Au. Based on the PAP, we study the thermodynamic properties and the order-disordered transformation temperature for the Cu3Au alloy with different disorder degrees. We predict the positive specific heat capacity difference between the disordered and ordered alloys. (C) 2018 Elsevier B.V. All rights reserved.