A large-scale molecular dynamics simulation study on the microstructure evolutions of Ca7Mg3 alloy during rapid solidification

2018 International Conference on Advanced Electronic Materials, Computers and Materials Engineering

材料科学;无线电电子学;计算机科学

Qiu, Xiaohui^1 ; Liu, Zhengliang^1 ; Zhou, Lili^1 ; Zheng, Zihao^1 ; Zhang, Wwenhua^1 ; Zheng, Sihui^1

Department of Information Engineering, Gannan Medical University, Ganzhou

341000, China^1

关键词: Cluster analysis methods;    Cooling rates;    Large-scale molecular dynamics;    Micro-structure evolutions;    Rapid cooling;    Rapid cooling process;    Simulated structure;    Structural evolution;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/439/2/022027/pdf
DOI  :  10.1088/1757-899X/439/2/022027

来源: IOP

【 摘 要 】

A large-scale molecular dynamics simulation was performed on the microstructure evolutions of Ca7Mg3 alloy during rapid cooling process. The structural evolution was analyzed by using the HA bond-type index method and the largest standard cluster analysis method. The validity of the simulation was confirmed by comparing the simulated structure factor S(q) with the experimental one. Results indicate that the simulated S(q) is well agreed with the experimental one. Results also demonstrate that the glass transition temperature is at about 580 K at the cooling rate of 1 1013 K/s; and the LSCs of [12/555] and [2/433 2/544 8/555] play an important role in the glass transition. These findings can improve the understanding of glass transition of liquid alloy under rapid cooling.