Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10135995 | Calphad | 2018 | 10 Pages |
Abstract
This study carries out thermodynamic modeling of the Ag-Se system using the calphad approach. The Ag-Se phase diagram is deduced from the available constitutional and thermochemical information. Thermodynamic information pertaining to liquid is scarce because of the experimental difficulty. Hence the enthalpy of mixing for liquid at 1273âK is generated in this study using abâinitio molecular dynamics (AIMD) simulation. The solution and the associate model describe the Gibbs energy of the liquid phase. The presence of Ag2 Se associates in the liquid demands an associate model whereas the solution model is for the compatibility of the thermodynamic databases. The Wagner-Schottky model describes the Gibbs energy of the intermetallic phases that has ample of constitutional and thermochemical information in the literature. The constitutional and thermochemical properties that are calculated are compared with those in literature.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
V.B. Rajkumar, Sinn-wen Chen,