首页|液态Mg?Si系中混合焓与结构序之间的相关性

液态Mg?Si系中混合焓与结构序之间的相关性

Correlation between mixing enthalpy and structural order in liquid Mg−Si system

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采用第一性原理分子动力学研究1773 K下液态Mg−Si系的混合焓与结构序.通过计算转移电荷和差分电子密度,证实Si原子周围的化学环境由Si−Si相互作用所主导,由此决定混合焓在富Mg侧达到最小值.基于偏偶相关函数的HA键对分析结果显示,Si−Si原子对与Mg原子相吸引,且结构序随Si含量的演变可以描述为Si−Si原子对分散Mg原子以构成框架结构的过程.以局域Si原子构型的四面体序为研究对象,揭示混合焓与结构序之间的相关性,这能为理解液态Mg−Si二元系提供综合能量学与几何学的新视角.
The mixing enthalpies and structural order in liquid Mg−Si system were investigated via ab-initio molecular dynamics at 1773 K. By calculating the transferred charges and electron density differences, the dominance of Si−Si interactions in the chemical environments around Si was demonstrated, which determined that the mixing enthalpy reached the minimum on Mg-rich side. In terms of Honeycutt and Anderson (HA) bond pairs based on the partial pair correlation functions, the attraction between Si−Si pairs and Mg atoms was revealed, and the evolution of structural order with Si content was characterized as a process of constituting frame structures by Si−Si pairs that dispersed Mg atoms. Focusing on tetrahedral order of local Si-configurations, a correlation between the mixing enthalpy and structural order was uncovered ultimately, which provided a new perspective combining the energetics with geometry to understand the liquid Mg−Si binary system.

liquid Mg−Si systemmixing enthalpystructural orderab-initio molecular dynamics

王瑨、秦敬玉、周吉学、程开明、詹成伟、张素卿、赵国辰、李欣欣、神克常、周毅

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齐鲁工业大学(山东省科学院)山东省科学院新材料研究所山东省轻质高强金属材料重点实验室,济南 250014

山东大学材料液固结构演变与加工教育部重点实验室,济南 250061

聊城大学材料科学与工程学院,聊城 252000

鲁东大学蔚山船舶与海洋学院,烟台 264025

青岛科技大学数理学院,青岛 266061

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液态Mg−Si系 混合焓 结构序 第一性原理分子动力学

authors are grateful for the financial supports from the National Key Research and Development Program of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaShandong Provincial Key Research and Development Plan,China

2016YFB0701202519011175180111651804190118041792019GGX102047

2021

10.1016/S1003-6326(21)65544-9

中国有色金属学报(英文版)
中国有色金属学会

中国有色金属学报(英文版)

CSTPCDCSCDSCI
影响因子：1.183
ISSN：1003-6326
年,卷(期)：2021.31(3)
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