MOLECULAR DYNAMICS SIMULATION STUDY OF THERMAL AND MECHANICAL PROPERTIES OF PD, PT AND RH METALS

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Abstract

The thermal and mechanical properties of Pd, Pt, and Rh pure metals are thoroughly investigated using advanced molecular dynamics (MD) simulations, employing the Sutton-Chen (SC) and quantum Sutton-Chen (Q-SC) potential models. The study aims to analyze the behavior of these metals under increasing temperatures, providing insights into their structural stability and thermodynamic properties. The materials are heated from 0 K to temperatures slightly above their respective melting points in increments of 100 K. Temperature-dependent polynomial and linear functions of the simulation results, derived using both SC and Q-SC models, are obtained to establish a comprehensive understanding of their temperature-dependent properties.  Key physical properties, including lattice parameter, density, enthalpy, cohesive energy, elastic constants, bulk modulus, shear modulus, Poisson’s ratio, Young’s modulus, heat capacity, and thermal expansion coefficient, are systematically calculated. The study compares the performance of SC and Q-SC potentials in predicting these properties and evaluates their accuracy against available experimental and theoretical data in the literature. The findings contribute to a better understanding of the thermomechanical behavior of noble metals, aiding in their potential applications in high-temperature environments and advanced material design. The comparative analysis of SC and Q-SC models also highlights their strengths and limitations in simulating metallic systems.