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Thermodynamic modelling of liquids: CALPHAD approaches and contributions from statistical physics

Published

Author(s)

Chandler A. Becker, J Agren, Marcello Baricco, Qing Chen, Sergei A. Decterov, Ursula R. Kattner, John Perepezko, Gernot Pottlacher, Malin Selleby

Abstract

Here we describe current approaches to modelling liquids in CALPHAD. available experimental methods and results, and considerations in the use of molecular simulation and first-principles methods in thermodynamic modelling of liquids. We examine the two-state model in detail and compare results with experiment and theory where available.
Citation
Physica Status Solidi
Volume
251
Issue
1

Keywords

Liquids, thermodynamic modeling, CALPHAD, molecular dynamics, glass transition, first-principles

Citation

Becker, C. , Agren, J. , Baricco, M. , Chen, Q. , Decterov, S. , Kattner, U. , Perepezko, J. , Pottlacher, G. and Selleby, M. (2013), Thermodynamic modelling of liquids: CALPHAD approaches and contributions from statistical physics, Physica Status Solidi, [online], https://doi.org/10.1002/pssb.201350149 (Accessed June 18, 2024)

Issues

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Created December 20, 2013, Updated November 10, 2018