SOLID AND LIQUID PROPERTIES OF Pd-Ni METAL ALLOYS USING QUANTUM SUTTON- CHEN MANY-BODY POTENTIAL

摘要

The performance of the quantum Sutton-Chen many body potential on the solid and liquid properties of Pd-Ni fcc transition metal alloys is investigated by molecular dynamics simulations. Elastic constants, phonon dispersion relations and diffusion coefficients are studied. The melting temperatures of Pd-Ni alloys are predicted. The transferability of the potential is also tested by simulating the liquid state. Comparison of the molecular dynamics results with available experimental data shows that the quantum Sutton-Chen potential gives a reasonable description of the solid and liquid properties of alloys considered, in spite of having been parameterized on the experimental data of pure metals at solid phase.