Angular dependent potential for Al-Zr binary system to study the initial heterogeneous nucleation behavior of liquid Al on L12-Al3Zr

被引：3

作者：

Yang, Tianxing ^{[1
]}

Han, Xiujun ^{[2
]}

Li, Wei ^{[1
]}

Chen, Xiaohong ^{[1
]}

Liu, Ping ^{[1
]}

机构：

[1] Univ Shanghai Sci & Technol, Sch Mat & Chem, Shanghai 200093, Peoples R China

[2] Qilu Univ Technol, Sch Mat Sci & Engn, Jinan 250353, Shandong, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2023年 / 230卷

基金：

中国国家自然科学基金;

关键词：

GRAIN-REFINEMENT; MOLECULAR-DYNAMICS; 1ST-PRINCIPLES CALCULATIONS; CRYSTAL-NUCLEATION; PHASE-STABILITY; ALLOYS; METALS; ADHESION; ENERGY;

D O I：

10.1016/j.commatsci.2023.112480

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A new binary Al-Zr angular dependent potential (ADP) is developed with force-matching method based on the ab initio reference data. The potential can predict the accurate properties for pure Al, such as lattice constant, elastic constants, point defects, especially the melting point. It can also ensure that the L12-Al3Zr crystal is in solid state when the Al crystal is in liquid state. The interfacial stability (work of adhesion, Wad) of Al/ L12-Al3Zr interfaces calculated with this potential agrees well with the first-principles' results. The initial heterogeneous nucleation behavior of liquid Al on L12-Al3Zr crystal was studied with molecular dynamics based on this potential. Liquid Al atoms preferred to nucleate on the AlZr-terminated L12-Al3Zr(1 0 0) surface, due to the fact that there is only one stable adsorption site for Al atoms on this surface. The growth behavior of liquid Al atoms is decided by the orientation of L12-Al3Zr crystal surface.

引用

页数：11

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