静水压力下CuPd合金的热力学和晶格振动性能

S. Kazanç
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引用次数: 0

摘要

本文采用分子动力学(MD)模拟方法研究了静水压力对Cu-%20Pd合金体积模量、二阶弹性常数、声子频率、态密度(DOS)和gruneisen参数(γ)等热力学和振动性能的影响。模型系统中原子间的相互作用采用量子Sutton-Chen (Q-SC)势函数。本文的仿真结果与文献中的实验和理论结果进行了比较。
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The Thermodynamic and Lattice Vibrational Properties of CuPd Alloy Under Hydrostatic Pressure
In this paper, the effects of hydrostatic pressure on the thermodynamic and vibrational properties such as bulk modulus, second order elastic constants, acoustic phonon frequencies, density of state (DOS) and gruneisen parameters (γ) of Cu-%20Pd alloys was examined by using the molecular dynamics (MD) simulation. For modelling of interaction between atoms in the model system were used Quantum Sutton-Chen (Q-SC) potential function. The simulation results that obtained from this study were compared with the experimental and theoretical results in the literature.
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