TY - JOUR

T1 - Determination of the phase diagram from interatomic potentials: The iron–chromium case

AU - Bonny, Giovanni

AU - Pasianot, Roberto

AU - Zhurkin, Evgeny

AU - Hou, Marc

A2 - Malerba, Lorenzo

N1 - Score = 10

PY - 2011/4

Y1 - 2011/4

N2 - Prior to applying any interatomic potential, it is important to know the stability of the different phases it describes. In the literature many methods to determine the phase diagram from an interatomic potential are described. Although for pure elements the procedure to obtain the thermodynamic functions is well established, for alloys it is not. In this work a method is developed to determine the phase diagram, i.e., solubility limits and spinodal gap, for the case of miscibility gaps. The method combines Monte Carlo simulations in the isobaric semi-grand canonical ensemble, full thermodynamic integration and Redlich-Kister expansions to parameterize the Gibbs free energy. Besides numerical inaccuracies, this
method does not rely on any physical approximations to determine the phase diagram of a given interatomic potential. The method is applied to two different Fe–Cr potentials that are widely used in the literature. The resulting phase diagrams are discussed by comparing them to the experimental one and ones obtained in other works from the same potentials.

AB - Prior to applying any interatomic potential, it is important to know the stability of the different phases it describes. In the literature many methods to determine the phase diagram from an interatomic potential are described. Although for pure elements the procedure to obtain the thermodynamic functions is well established, for alloys it is not. In this work a method is developed to determine the phase diagram, i.e., solubility limits and spinodal gap, for the case of miscibility gaps. The method combines Monte Carlo simulations in the isobaric semi-grand canonical ensemble, full thermodynamic integration and Redlich-Kister expansions to parameterize the Gibbs free energy. Besides numerical inaccuracies, this
method does not rely on any physical approximations to determine the phase diagram of a given interatomic potential. The method is applied to two different Fe–Cr potentials that are widely used in the literature. The resulting phase diagrams are discussed by comparing them to the experimental one and ones obtained in other works from the same potentials.

KW - phase diagram

KW - miscibility gap

KW - spinlodal gap

KW - thermodynamic integration

KW - atomistic methods

KW - iron chromium

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_113195

UR - http://knowledgecentre.sckcen.be/so2/bibref/7974

U2 - 10.1016/j.commatsci.2011.02.032

DO - 10.1016/j.commatsci.2011.02.032

M3 - Article

SN - 0927-0256

VL - 50

SP - 2216

EP - 2220

JO - Computational Materials Science

JF - Computational Materials Science

IS - 7

ER -