Effects of spin orbital coupling on atomic and electronic structures in Al2Cu and Al2Au crystal and liquid phases via ab initio molecular dynamics simulations
Effects of spin orbital coupling on atomic and electronic structures in Al2Cu and Al2Au crystal and liquid phases via ab initio molecular dynamics simulations
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DOI：
10.1016/j.jallcom.2014.06.005
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发表时间：
2014-11
影响因子：
6.2
通讯作者：
Yungui Wang;Yingying Lu;X. D. Wang;Q. Cao;D. X. Zhang;J. Jiang
中科院分区：
文献类型：
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作者：
Yungui Wang;Yingying Lu;X. D. Wang;Q. Cao;D. X. Zhang;J. Jiang
用从头算分子动力学模拟方法研究了Al_2Cu和Al_2Au熔点不同的原因。分析了晶体和液体的结合能、电子结构和结构信息。研究发现，自旋轨道耦合(SOC)对晶相结合能起着重要作用，这与两种合金的熔点不同相一致。而SOC的加入似乎对液相的生成能和结构没有影响。提出了降低液相SOC效应的可能机理。我们的结果有助于理解Al_2Cu和Al_2Au之间玻璃形成能力的差异。
The origin of different melting points between Al2Cu and Al2Au has been studied usingab initiomolecular dynamics simulations. Cohesive energy, electronic structures and structure information of both crystal and liquid phases have been analyzed. It is found that spin orbital coupling (SOC) plays an important role on the cohesive energy of crystal phase, consistent with the different melting points of these two alloys. Whereas, it seems that SOC has no effect on the formation energy and structure of liquid phase. Possible mechanism of reduced SOC effect at liquid phase is proposed. Our results are helpful to understand the glass formation ability difference between Al2Cu and Al2Au.