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

共 50 条

[31] Molecular dynamics simulations of surfactant self-organization at a solid-liquid interface
Srinivas, Goundla
Nielsen, Steven O.
Moore, Preston B.
Klein, Michael L.
Journal of the American Chemical Society, 2006, 128 (03): : 848 - 853
[32] Thermodynamic properties at constant volume around the solid-liquid phase transition in single metals by using molecular dynamics
Moroyoqui-Estrella, Gonzalo
Urrutia-Banuelos, Efrain
Garibay-Alonso, R.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 2007, 374 (01) : 179 - 186
[33] Thermodynamic analysis of lubrication considering solid-liquid interface interaction
Jing Hao-Da
Zhang Xiang-Jun
Tian Yu
Meng Yong-Gang
ACTA PHYSICA SINICA, 2015, 64 (16)
[34] Molecular Dynamics Study on Solid-liquid Interaction Affecting Interface Thermal Resistance and Thermal Conductivity of Nanofluids
Zhou, Lu
Ma, Hong-He
Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics, 2019, 40 (11): : 2603 - 2608
[35] SOLID-LIQUID INTERFACE
不详
INDUSTRIAL AND ENGINEERING CHEMISTRY, 1967, 59 (11): : 16 - &
[36] Kinetic versus thermodynamic polymorph stabilization of a tri-carboxylic acid derivative at the solid-liquid interface
Arjariya, Richa
Kaur, Gagandeep
Sen, Shantanu
Verma, Sandeep
Lackinger, Markus
Gopakumar, Thiruvancheril G.
NANOSCALE, 2023, 15 (32) : 13393 - 13401
[37] THE SOLID-LIQUID INTERFACE
BOOTSMA, GA
DEROOIJ, NF
VANSILFHOUT, A
SENSORS AND ACTUATORS, 1981, 1 (02): : 111 - 136
[38] KINETIC-BEHAVIOR OF ADSORPTION OF GELATIN AT SOLID-LIQUID INTERFACE
BAJPAI, AK
POLYMER INTERNATIONAL, 1994, 33 (03) : 315 - 319
[39] Kinetic coefficient of Ni solid-liquid interfaces from molecular-dynamics simulations
Sun, DY
Asta, M
Hoyt, JJ
PHYSICAL REVIEW B, 2004, 69 (02)
[40] Molecular Structure at Solid-Liquid Interface by Nonlinear Spectroscopy
Uosaki, Kohei
Noguchi, Hidenori
JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS, 2010, 55 (04) : 267 - 273

← 1 2 3 4 5 →