Computer Experiments on Self-diffusion Coefficients of Some Liquid Metals

Sun, Qiqi; Qin, Jingyu; Li, Xinxin; Wang, Jin; Pan, Shaopeng

doi:10.1007/s11669-021-00868-y

Cited by 6 publications

(1 citation statement)

References 57 publications

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“…Zr 57 Cu 20 Al 10 Ni 8 Ti 5 合金的模拟系统采用5400 个原子, 计算步长为1 fs, 初始温度为2500 K, 运行10 5 步长后开始降温, 每降低100 K温度保持 100 ps, 冷却速率为1×10 12 K/s. 系统总能量可以表示为 [24]…”

Section: 分子动力学模拟unclassified

Microscopic structure evolution and amorphous solidification mechanism of liquid quinary Zr57Cu20Al10Ni8Ti5 alloy

Xu,

Chang,

Zhai

et al. 2023

Acta Phys. Sin.

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The substantial undercooling and rapid solidification of liquid quinary Zr57Cu20Al10Ni8Ti5 alloy were achieved by electromagnetic levitation (EML) technique. The amorphous solidification mechanism was revealed with molecular dynamics (MD) simulation. It was observed in EML experiment that the containerlessly solidified alloy was characterized by a core-shell structure, with mainly amorphous phase becoming the core and crystalline ZrCu, Zr2Cu and Zr8Cu5 phases forming the shell. The volume fraction of amorphous core structure increased with undercooling and attained a value up to 81.3% at the maximum experimental undercooling of 300 K, which provided an estimated critical undercooling for complete amorphous solidification as 334 K. Based on TEM analyses, the alloy microstructure was mainly composed of Zr8Cu5 phase, whereas the ZrCu and Zr2Cu phases were suppressed when liquid undercooling approached this threshold. Once the critical undercooling was reached, amorphous solidification prevailed over the crystallization of Zr8Cu5 phase. In addition, a small amount of amorphous phase was found in the crystalline shell and a little trace of Zr8Cu5 nano-clusters was detected among the amorphous core. It was further verified by MD simulation that the formation of amorphous phase in the shell was caused by the microsegregation-induced solutal undercooling when liquid alloy was attaining the critical undercooling, while the nano-clusters within the core was mainly ascribed to the micro-thermal fluctuation effect inside highly undercooled liquid phase.

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Section: 分子动力学模拟unclassified

Microscopic structure evolution and amorphous solidification mechanism of liquid quinary Zr57Cu20Al10Ni8Ti5 alloy

Xu,

Chang,

Zhai

et al. 2023

Acta Phys. Sin.

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Molecular Dynamics Simulation of Diffusion Behavior in Liquid Sn and Pb

Shiinoki,

Hirata,

Suzuki

2023

Metall Mater Trans B

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This study aimed to clarify the effect of a unique structure with a “shoulder,” which represents a hump on the high wave vector side of the first peak of static structure factor, in liquid Sn (liq-Sn) on the self-diffusion behavior through molecular dynamics (MD) simulation. The MD simulations of liq-Sn at 573 K and liquid Pb (liq-Pb) at 773 K were performed for comparison. The former and latter were selected as element with and without shoulder structure and reliable self-diffusion coefficients in liquid have been measured in both elements. The calculated self-diffusion coefficients of liq-Sn and liq-Pb were reproduced as the same order of magnitude with the referred reliable data of diffusion coefficients, which were obtained by experiments on the ground. The microscopic diffusion behavior of liq-Sn is unlike that of the hard-sphere model because the atoms become sluggish in the range that corresponds to the shoulder appearing in the pair distribution function of liq-Sn as well as in the structure factor of liq-Sn based on the local atomic configurations and time-series analyses of individual atoms. Therefore, the velocity autocorrelation function (VACF) converges to zero more rapidly than that of liq-Pb, and it is reproduced by the hard-sphere model. However, the macroscopic diffusion behavior of liq-Sn expressed by the self-diffusion coefficient is the same as that of the hard-sphere model with the non-correlation of the VACF in the long time.

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The Mixing Enthalpy and Liquid Structural Properties of Ti–Al Alloys by ab inito Molecular Dynamics Simulation

Xiao

et al. 2022

J. Phase Equilib. Diffus.

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Computer Experiments on Self-diffusion Coefficients of Some Liquid Metals

Cited by 6 publications

References 57 publications

Microscopic structure evolution and amorphous solidification mechanism of liquid quinary Zr<sub>57</sub>Cu<sub>20</sub>Al<sub>10</sub>Ni<sub>8</sub>Ti<sub>5</sub> alloy

Microscopic structure evolution and amorphous solidification mechanism of liquid quinary Zr<sub>57</sub>Cu<sub>20</sub>Al<sub>10</sub>Ni<sub>8</sub>Ti<sub>5</sub> alloy

Molecular Dynamics Simulation of Diffusion Behavior in Liquid Sn and Pb

The Mixing Enthalpy and Liquid Structural Properties of Ti–Al Alloys by ab inito Molecular Dynamics Simulation

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