Molecular dynamics study of the thermodynamic and kinetic properties of the solid-liquid interface in FeMn

被引：17

作者：

Raman, S. ^{[1
]}

Hoyt, J. J. ^{[2
,4
]}

Saidi, P. ^{[3
]}

Asta, M. ^{[4
]}

机构：

[1] ExxonMobil Res & Engn Co, Corp Strateg Res, Annandale, NJ 08801 USA

[2] McMaster Univ, Dept Mat Sci & Engn, Hamilton, ON, Canada

[3] Queens Univ, Dept Mech & Mat Engn, Kingston, ON, Canada

[4] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2020年 / 182卷

关键词：

Molecular dynamics; Capillary fluctuation method; Solid-liquid interfaces; Solute trapping; Solidification; SOLIDIFICATION CRACKING SUSCEPTIBILITY; CRYSTAL-MELT INTERFACES; SURFACE-TENSION; FREE-ENERGY; STRUCTURAL MODEL; DENDRITIC GROWTH; AL-SI; CU; MN; STEEL;

D O I：

10.1016/j.commatsci.2020.109773

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The solid-liquid phase equilibria as a function of temperature and composition has been computed for the Fe-Mn system using a semi-grand canonical Monte Carlo technique. Interaction between atoms were modeled using a second nearest neighbor modified embedded atom method potential. In addition, the excess solid-liquid interfacial free energy (gamma) and its anisotropy has been computed from the capillary fluctuation method. The results indicate that there is very little variation in gamma with temperature/composition. We also propose a new MD simulation method for computing solute trapping behavior that is able to access relatively low interface velocities. The segregation coefficient as a function of velocity for the Fe-Mn system was determined for three temperatures and the results are discussed within the framework of previously proposed theoretical models.

引用

页数：7

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