Literature DB >> 33281276

A method for handling the extrapolation of solid crystalline phases to temperatures far above their melting point.

Bo Sundman1, Ursula R Kattner2, Mats Hillert3, Malin Selleby3, John Ågren3, Sedigheh Bigdeli4, Qing Chen5, Alan Dinsdale6, Bengt Hallstedt7, Alexandra Khvan8, Huahai Mao3, Richard Otis9.   

Abstract

Thermodynamic descriptions in databases for applications in computational thermodynamics require representation of the Gibbs energy of stable as well as metastable phases of the pure elements as a basis to model multi-component systems. In the Calphad methodology these representations are usually based on physical models. Reasonable behavior of the thermodynamic properties of phases extrapolated far outside their stable ranges is necessary in order to avoid that they become stable just because these properties extrapolate badly. This paper proposes a method to prevent crystalline solid phases in multi-component systems to become stable again when extrapolated to temperatures far above their melting temperature.

Entities:  

Keywords:  Calphad; Computational Thermodynamics; Entropy; Metastable extrapolation; Models

Year:  2020        PMID: 33281276      PMCID: PMC7713500          DOI: 10.1016/j.calphad.2020.101737

Source DB:  PubMed          Journal:  CALPHAD        ISSN: 0364-5916            Impact factor:   2.017


  2 in total

1.  Thermodynamic investigation with chemical kinetic analysis on the reoxidation phenomenon of the Cr(iii) in air.

Authors:  Qining Liu; Honghui Liu; Huixia Chen; Xinrun Wang; Dahai Hu; Xichuan Cheng; Hongbin Xu
Journal:  RSC Adv       Date:  2020-07-24       Impact factor: 4.036

2.  Including state-of-the-art physical understanding of thermal vacancies in Calphad models.

Authors:  A Obaied; I Roslyakova; M To Baben
Journal:  Sci Rep       Date:  2022-08-04       Impact factor: 4.996

  2 in total

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