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
收藏
页数：7
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