Influence of time step on the calculated melting point of Cu
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摘要: 采用二分搜索等溫等壓分子動力學方法和EAM (embeddedatommethod)勢,對單質銅的平衡熔點進行計算,研究了不同時間步長對模擬計算結果的影響.結果表明:時間步長越小,熔點計算結果越接近實驗值;當時間步長小于0·05fs后,進一步減小時間步長,熔點計算結果在計算精度范圍內沒有變化.Abstract: Using temperature optimization process and embedded atom method (EAM), the equilibrium melting point of Cu was calculated under the constant-temperature and pressure molecular dynamics. The influence of time step on the calculated results was also studied. The simulation shows that the shorter the time step is, the smaller the difference between the calculated melting point and the experimental is. When the time step is below 0.05 fs, the decreasing of time step has no effect on the calculated melting point in the range of calculation precision.
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Key words:
- melting point /
- time step /
- molecular dynamics /
- EAM potential
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