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Molecular Dynamics Simulation of Thermodynamic Properties for Pb-Au Alloys
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Molecular Dynamics Simulation of Thermodynamic Properties for Pb-Au Alloys
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National Natural Science Foundation of China-Yunnan United Foundation (U0837604)

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    The molecular dynamics method was used to simulate thermodynamic properties of three binary alloys: Pb40Au60, Pb80Au20 and Pb90Au10. The energy functions, including excess free energy, cohesive energy and formation energy, were calculated. Formation energy and excess free energy are all negative values, so Pb-Au alloys belong to negative system. The atomic interactions were analyzed in macroscopic and microcosmic views. The calculated formation energy can describe the deviation degree between the actual alloy and the ideal melt quantitatively

    Abstract:

    The molecular dynamics method was used to simulate thermodynamic properties of three binary alloys: Pb40Au60, Pb80Au20 and Pb90Au10. The energy functions, including excess free energy, cohesive energy and formation energy, were calculated. Formation energy and excess free energy are all negative values, so Pb-Au alloys belong to negative system. The atomic interactions were analyzed in macroscopic and microcosmic views. The calculated formation energy can describe the deviation degree between the actual alloy and the ideal melt quantitatively

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Liu Yuanyuan, Jia Guobin, Yang Bin, Liu Dachun. Molecular Dynamics Simulation of Thermodynamic Properties for Pb-Au Alloys[J].稀有金属材料与工程,2011,40(1):18~21.[Liu Yuanyuan, Jia Guobin, Yang Bin, Liu Dachun. Molecular Dynamics Simulation of Thermodynamic Properties for Pb-Au Alloys[J]. Rare Metal Materials and Engineering,2011,40(1):18~21.]
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  • 收稿日期:2010-01-11
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