微正则Monte Carlo方法计算熔化曲线的原子模拟
Microcanonical Monte Carlo approach for computing melting curves by atomistic simulations
摘要：
我们报告微正则蒙特卡罗模拟的熔化和过热的一个通用的，Lennard-Jones系统从结晶相开始。的等容曲线，熔化温度$T_m$和临界过热温度$T_{LS}$得到的是在密切的协议（以及在微正则温度波动）与标准的分子动力学单相和两相的方法。这些结果验证了使用微正则Monte Carlo计算熔点的方法，该方法具有仅需要构型自由度的优点。我们的研究结果表明，严格保存的哈密顿动力学并不构成一个必要条件，以产生一个现实的估计$T_{LS}$和熔点，这带来了新的见解的熔化过渡的性质。这些结果拓宽了最近发展的Z法测定材料熔点的用途和适用性。
英文摘要：
We report microcanonical Monte Carlo simulations of melting and superheating of a generic, Lennard-Jones system starting from the crystalline phase. The isochoric curve, the melting temperature $T_m$ and the critical superheating temperature $T_{LS}$ obtained are in close agreement (well within the microcanonical temperature fluctuations) with standard molecular dynamics one-phase and two-phase methods. These results validate the use of microcanonical Monte Carlo to compute melting points, a method which has the advantage of only requiring the configurational degrees of freedom. Our findings show that the strict preservation of the Hamiltonian dynamics does not constitute a necessary condition to produce a realistic estimate of $T_{LS}$ and the melting point, which brings new insight on the nature of the melting transition. These results widen the use and applicability of the recently developed Z method for the determination of the melting points of materials.
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