Molecular dynamics simulations of aluminum demonstrate a significant increase in the vibrational entropy of formation of interstitial defects having the dumbbell configuration near the melting point T_m. Using this result and estimating the density of such defects in the melt by three independent methods, the configurational component of the entropy of the system with defects is determined. It is found that about 70% of the total entropy of melting (and, hence, of the heat of fusion) observed in experiments can be attributed to the generation of interstitial dumbbells at T = T_m.

中文翻译：

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论简单金属的熔化机理

铝的分子动力学模拟表明，在熔点T _m附近具有哑铃形的间隙缺陷形成的振动熵显着增加。使用该结果并通过三种独立的方法估算熔体中此类缺陷的密度，即可确定具有缺陷的系统的熵的构型分量。发现在实验中观察到的总熔化熵（因此，熔化热）的约70％可以归因于在T = T _m时产生的间隙哑铃。