Ab initio molecular dynamics simulations on the structural change of liquid eutectic alloy Si15Te85 from 673 to 1373 k

Wang YB; Zhao G; Liu CS; Zhu ZG

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Ab initio molecular dynamics simulations on the structural change of liquid eutectic alloy Si15Te85 from 673 to 1373 k

机译：液态共晶合金Si15Te85从673到1373 k的从头算分子动力学模拟

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Using ab initio molecular dynamics simulations and inherent structure formalism, the local atomic structure and electronic properties of liquid Si15Te85 alloy were studied at eight different temperatures from 673 to 1373 K. In comparison with available experimental data, our calculated structure factors are acceptable. With increasing temperature from 773 to 1173 K, the calculated total coordination number N-Total increases gradually in contrast to the behavior of a classical isotropic fluid. Our results of pair-correlation functions, bond-angle distribution functions and angular limited triplet correlation functions suggest that the temperature-dependence of the preserved sp(3) hybridization of Si atoms and Peierls-type distorted local structure around Te atoms both play important roles in the structural change of Si15Te85 characterized by thermodynamic anomalies.

机译：使用从头开始的分子动力学模拟和固有的结构形式，研究了液态Si15Te85合金在673至1373 K的八个不同温度下的局部原子结构和电子性能。与可用的实验数据进行比较，我们计算的结构因子是可以接受的。随着温度从773升高到1173 K，与经典的各向同性流体的行为相反，计算出的总配位数N-Total逐渐增加。我们的对相关函数，键角分布函数和角度受限三重态相关函数的结果表明，保留的Si原子sp（3）杂化和Te原子周围的Peierls型扭曲局部结构的温度依赖性都起着重要作用。 Si15Te85的结构变化以热力学异常为特征。

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《Physica, B. Condensed Matter》 |2010年第2期|共8页
作者
Wang YB; Zhao G; Liu CS; Zhu ZG;
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Molecular dynamics simulation; sp(3) hybridization; Peierls-type distortion;

机译：分子动力学模拟;sp（3）杂交;Peierls型畸变;

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1. Ab initio molecular dynamics simulations on the structural change of liquid eutectic alloy Si15Te85 from 673 to 1373 k [J] . Wang YB, Zhao G, Liu CS, Physica, B. Condensed Matter . 2010,第2期

机译：液态共晶合金Si15Te85从673到1373 k的从头算分子动力学模拟
2. Ab initio molecular dynamics simulations on structural change of liquid eutectic alloy Ge_(15)Te_(85) from 573 to 1073 K [J] . G. Zhao, C. S. Liu, Y. N. Wu, Physical review. B, Condensed Matter And Materials Physics . 2006,第18期

机译：液态共晶Ge_（15）Te_（85）从573到1073 K的从头算分子动力学模拟
3. Structural and dynamic evolution in liquid Au-Si eutectic alloy by ab initio molecular dynamics [J] . A. Pasturel, Emre S. Tasci, Marcel H. F. Sluiter, Physical review . 2010,第14期

机译：从头算分子动力学研究液态Au-Si共晶合金的结构和动力学演化
4. AB initio molecular dynamics simulations of liquid alloys: netowrk formation, structure factors and electrical conductivity of NASN alloys [C] . R. Kaschner, M. Schone, G. Seifert, International alloy conference . 1997

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6. Structural change of retinoic-acid receptor-related orphan receptor induced by binding of inverse-agonist: Molecular dynamics and ab initio molecular orbital simulations [O] . Shusuke Suzuki, Toshiya Nakamura, Ryosuke Saito, 2020

机译：逆激动剂结合诱导的视黄酸受体相关孤儿受体的结构变化：分子动力学和AB Initio分子轨道模拟
7. Structural and dynamic evolution in liquid Au-Si eutectic alloy by ab initio molecular dynamics [O] . Pasturel, A., Tasci, E.S., Sluiter, M.H.F., 2010

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Ab initio molecular dynamics simulations on the structural change of liquid eutectic alloy Si15Te85 from 673 to 1373 k

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