Pressure Dependence of Fusion Entropy and Fusion Volume of Six Metals

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• 作者：Qi-Long Cao ; Pan-Pan Wang ; Duo-Hui Huang ; Qiang Li ; Fan-Hou Wang ; Ling Cang Cai
• 刊名：Journal of Chemical & Engineering Data
• 出版年：2013
• 出版时间：January 10, 2013
• 年：2013
• 卷：58
• 期：1
• 页码：64-70
• 全文大小：364K
• 年卷期：v.58,no.1(January 10, 2013)
• ISSN：1520-5134

文摘

Molecular dynamics simulations of the melting curves of six metals including Ag, Cu, Al, Mg, Ta, and Mo for the pressure range (0 to 15) GPa are reported. The melting curves of Ag, Cu, Al, and Mg fully confirm measurements and previous calculations. Meanwhile, the melting curves of Ta and Mo are consistent with previous calculations but diverge from laser-heated diamond-anvil cells values at high pressure. Our results suggest that the melting slope at 100 kPa is related to the electronic configuration of the element. In addition, the pressure dependence of fusion entropy and fusion volume are calculated up to 15 GPa. The overall fusion entropy is separated into topological entropy of fusion (螖S_D) due to the configuration change in melting and the volume entropy of fusion (螖S_V) due to the latent volume change in melting. Furthermore, we checked the R ln 2 rule under high pressure, according to which the value of 螖S_D is a constant at ambient pressure. Result shows that the value of 螖S_D is close to R ln 2 at ambient pressure and reflects a slow decrease when pressure increases.