U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

PUBLICATIONS

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
Pub Type
Journals

Download Paper

https://doi.org/10.1002/pssb.201350149

Keywords

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

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 December 3, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created December 20, 2013, Updated November 10, 2018