A self-contained algorithm for determination of solid-liquid equilibria in an alloy system

L. Yang; Y. Sun; Z. Ye; F. Zhang; M. I. Mendelev; C. Z. Wang; K. M. Ho

doi:10.1016/j.commatsci.2018.04.028

A self-contained algorithm for determination of solid-liquid equilibria in an alloy system

L. Yang, Y. Sun, Z. Ye, F. Zhang^*, M. I. Mendelev, C. Z. Wang, K. M. Ho

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the reference system. Then, free energy difference between the solid and liquid phases is calculated by Gibbs-Duhem integration. The central part of our method is the construction of a reversible alchemical path connecting a pure liquid and a liquid alloy to calculate the mixing enthalpy and entropy. We have applied the method to calculate the free energy of solid and liquid phases in the Al-Sm system. The driving force for fcc-Al nucleation in Al-Sm liquid and the melting curve for fcc-Al and Al₃Sm are also calculated.

Original language	English
Pages (from-to)	353-357
Number of pages	5
Journal	Computational Materials Science
Volume	150
DOIs	https://doi.org/10.1016/j.commatsci.2018.04.028
Publication status	Published - Jul 2018
Externally published	Yes

Keywords

Alchemical path
Free energy calculations
Sold-liquid equilibria
Thermodynamics integration

Access to Document

10.1016/j.commatsci.2018.04.028

Cite this

Yang, L., Sun, Y., Ye, Z., Zhang, F., Mendelev, M. I., Wang, C. Z., & Ho, K. M. (2018). A self-contained algorithm for determination of solid-liquid equilibria in an alloy system. Computational Materials Science, 150, 353-357. https://doi.org/10.1016/j.commatsci.2018.04.028

@article{141918aa3b704e42a475d4a379a4488c,

title = "A self-contained algorithm for determination of solid-liquid equilibria in an alloy system",

abstract = "We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the reference system. Then, free energy difference between the solid and liquid phases is calculated by Gibbs-Duhem integration. The central part of our method is the construction of a reversible alchemical path connecting a pure liquid and a liquid alloy to calculate the mixing enthalpy and entropy. We have applied the method to calculate the free energy of solid and liquid phases in the Al-Sm system. The driving force for fcc-Al nucleation in Al-Sm liquid and the melting curve for fcc-Al and Al3Sm are also calculated.",

keywords = "Alchemical path, Free energy calculations, Sold-liquid equilibria, Thermodynamics integration",

author = "L. Yang and Y. Sun and Z. Ye and F. Zhang and Mendelev, {M. I.} and Wang, {C. Z.} and Ho, {K. M.}",

note = "Publisher Copyright: {\textcopyright} 2018",

year = "2018",

month = jul,

doi = "10.1016/j.commatsci.2018.04.028",

language = "English",

volume = "150",

pages = "353--357",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - A self-contained algorithm for determination of solid-liquid equilibria in an alloy system

AU - Yang, L.

AU - Sun, Y.

AU - Ye, Z.

AU - Zhang, F.

AU - Mendelev, M. I.

AU - Wang, C. Z.

AU - Ho, K. M.

PY - 2018/7

Y1 - 2018/7

N2 - We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the reference system. Then, free energy difference between the solid and liquid phases is calculated by Gibbs-Duhem integration. The central part of our method is the construction of a reversible alchemical path connecting a pure liquid and a liquid alloy to calculate the mixing enthalpy and entropy. We have applied the method to calculate the free energy of solid and liquid phases in the Al-Sm system. The driving force for fcc-Al nucleation in Al-Sm liquid and the melting curve for fcc-Al and Al3Sm are also calculated.

AB - We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the reference system. Then, free energy difference between the solid and liquid phases is calculated by Gibbs-Duhem integration. The central part of our method is the construction of a reversible alchemical path connecting a pure liquid and a liquid alloy to calculate the mixing enthalpy and entropy. We have applied the method to calculate the free energy of solid and liquid phases in the Al-Sm system. The driving force for fcc-Al nucleation in Al-Sm liquid and the melting curve for fcc-Al and Al3Sm are also calculated.

KW - Alchemical path

KW - Free energy calculations

KW - Sold-liquid equilibria

KW - Thermodynamics integration

UR - http://www.scopus.com/inward/record.url?scp=85045683074&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2018.04.028

DO - 10.1016/j.commatsci.2018.04.028

M3 - Article

AN - SCOPUS:85045683074

SN - 0927-0256

VL - 150

SP - 353

EP - 357

JO - Computational Materials Science

JF - Computational Materials Science

ER -

A self-contained algorithm for determination of solid-liquid equilibria in an alloy system

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this