Simulation study of microstructure transition of liquid Ge during rapid cooling solidification

机译：快速冷却凝固过程中液态Ge组织转变的模拟研究

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Structural and dynamical properties of the rapid solidification process of liquid Ge have been investigated by molecular-dynamics calculations based on the Stillinger-Weber potential. The variations of microstructures during the solidification process are analyzed by the self-diffusion coefficient D(T), pair correlation function g(r) curves and the HA bond-type index method. The melting point implicated in D(T) is about 2 100 K. The pair correlation function g(r) obtained by the simulated in liquid Ge is good agreement with experiment, the fist-peak of g(r) gradually becomes higher and sharper with the temperature decreasing, when temperature drops to 1400 K, the second-peak of g(r) begins to split. The change of HA bond-type indicated that the most important structural change occurs in the temperature range 1400 K.-700 K.

机译：通过基于Stillinger-Weber势的分子动力学计算，研究了液态Ge快速凝固过程的结构和动力学性质。通过自扩散系数D（T），成对相关函数g（r）曲线和HA键类型指数法分析了凝固过程中微观结构的变化。 D（T）涉及的熔点约为2 100K。在液体Ge中模拟得到的对相关函数g（r）与实验吻合良好，g（r）的第一峰逐渐变高且变尖随着温度的降低，当温度降至1400 K时，g（r）的第二个峰值开始分裂。 HA键类型的变化表明最重要的结构变化发生在1400 K.-700 K的温度范围内。

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《International Conference on Optical, Electronic and Electrical Materials;OEEM2010》|2011年|p.1306-1309|共4页
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Chang Yin Zhu; Quan Xie;
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中图分类材料和工作物质;
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molecular-dynamics simulation; stillinger-weber potential; mean square displacement; pair correlation function; ha bond-type;

机译：分子动力学模拟; Stillinger-weber潜力;均方位移对相关函数ha键型;

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2. 熔体初始温度对液态Mg_7Zn_3合金凝固过程中微观结构非线性影响的模拟研究（英文） [J] . 刘让苏, 梁永超, 刘海蓉, 中国有色金属学报：英文版 . 2013,第004期
3. Simulation study of microstructure transition of liquid Ge during rapid cooling solidification [J] . Chang Yin Zhu, Quan Xie Materials science forum . 2011,第PTa2期

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4. Molecular Dynamics Simulation of Microstructure Transitions in a Large-Scale Liquid Metal A1 System During Rapid Cooling Processes [J] . 刘让苏, 董科军, 李基永, 中国物理快报：英文版 . 2002,第008期

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Simulation study of microstructure transition of liquid Ge during rapid cooling solidification

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