Calulation Of Phase Diagrams For The CaO-CaF2 And CaO-BaO Binary Systems By Using Molecular Dynamics
- Organization:
- The Southern African Institute of Mining and Metallurgy
- Pages:
- 4
- File Size:
- 456 KB
- Publication Date:
- Jan 1, 2004
Abstract
The thermodynamic properties for the CaO-CaF2and CaO-BaO systems were calculated by molecular dynamics (MD) simulation using Born-Mayer-Huggins type pair potential. The parameters of interatomic potential were obtained by fitting the thermodynamics properties of CaO, CaF2and BaO with the experimental data. The phase diagrams for the CaO-CaF2 and CaO-BaO systems were calculated by the thermodynamic properties obtained by MD simulation. The eutectic composition and temperature of the CaO-CaF2system calculated by MD simulation were about 28 mole per cent CaO and 1575K, respectively. The calculated eutectic point agrees very well with experimental data, which are about 22 mole per cent CaO and 1633K, respectively. Keywords: molecular dynamics simulation, thermodynamics, phase diagram, calcium oxide, calcium fluoride, barium oxide.
Citation
APA: (2004) Calulation Of Phase Diagrams For The CaO-CaF2 And CaO-BaO Binary Systems By Using Molecular Dynamics
MLA: Calulation Of Phase Diagrams For The CaO-CaF2 And CaO-BaO Binary Systems By Using Molecular Dynamics. The Southern African Institute of Mining and Metallurgy, 2004.