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

Publication Type | Journal Article |

Year of Publication | 2018 |

Authors | Yang, L, Sun, Y, Ye, Z, Zhang, F, Mendelev, MI, Wang, CZ, Ho, KM |

Journal | Computational Materials Science |

Volume | 150 |

Pagination | 353-357 |

Date Published | 07 |

Type of Article | Article |

ISBN Number | 0927-0256 |

Accession Number | WOS:000433221000044 |

Keywords | al, Alchemical path, coexistence, distributions, dynamics, ensemble, Free energy calculations, free-energy estimation, integration, Materials Science, path, simulation, Sold-liquid equilibria, thermodynamic integration, Thermodynamics, transition |

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. |

DOI | 10.1016/j.commatsci.2018.04.028 |

Custom 1 | Structures and Dynamics |

Custom 2 | LDRD |

Short Title | Comput. Mater. Sci. |