Understanding the local structure and thermophysical behavior of Mg-La liquid alloys via machine learning potential  

作　　者：Jia Zhao Taixi Feng Guimin Lu 

机构地区：[1]National Engineering Research Center for Integrated Utilization of Salt Lake Resource,East China University of Science and Technology,Shanghai 200237,China [2]Joint International Laboratory for Potassium and Lithium Strategic Resources,East China University of Science and Technology,Shanghai 200237,China

出　　处：《International Journal of Minerals,Metallurgy and Materials》2025年第2期439-449,共11页矿物冶金与材料学报（英文版）

基　　金：financially supported by the National Key R &D Program of China (No.2022YFB3709300)。

摘　　要：The local structure and thermophysical behavior of Mg-La liquid alloys were in-depth understood using deep potential molecular dynamic(DPMD) simulation driven via machine learning to promote the development of Mg-La alloys. The robustness of the trained deep potential(DP) model was thoroughly evaluated through several aspects, including root-mean-square errors(RMSEs), energy and force data, and structural information comparison results;the results indicate the carefully trained DP model is reliable. The component and temperature dependence of the local structure in the Mg-La liquid alloy was analyzed. The effect of Mg content in the system on the first coordination shell of the atomic pairs is the same as that of temperature. The pre-peak demonstrated in the structure factor indicates the presence of a medium-range ordered structure in the Mg-La liquid alloy, which is particularly pronounced in the 80at% Mg system and disappears at elevated temperatures. The density, self-diffusion coefficient, and shear viscosity for the Mg-La liquid alloy were predicted via DPMD simulation, the evolution patterns with Mg content and temperature were subsequently discussed, and a database was established accordingly. Finally, the mixing enthalpy and elemental activity of the Mg-La liquid alloy at 1200 K were reliably evaluated,which provides new guidance for related studies.

关 键 词：magnesium-lanthanum liquid alloys local structure macroscopic properties thermodynamic behavior deep potential mo-lecular dynamic simulation 

分 类 号：TP181[自动化与计算机技术—控制理论与控制工程] TG146.22[自动化与计算机技术—控制科学与工程]