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- W2750265008 abstract "Homogeneous melting of superheated crystals at constant energy is a dynamical process, believed to be triggered by the accumulation of thermal vacancies and their self-diffusion. From microcanonical simulations we know that if an ideal crystal is prepared at a given kinetic energy, it takes a random time $t_w$ until the melting mechanism is actually triggered. In this work we have studied in detail the statistics of $t_w$ for melting at different energies by performing a large number of Z-method simulations and applying state-of-the-art methods of Bayesian statistical inference. By focusing on the short-time tail of the distribution function, we show that $t_w$ is actually gamma-distributed rather than exponential (as asserted in previous work), with decreasing probability near $t_w sim 0$. We also explicitly incorporate in our model the unavoidable truncation of the distribution function due to the limited total time span of a Z method simulation. The probabilistic model presented in this work can provide some insight into the dynamical nature of the homogeneous melting process, as well as giving a well-defined practical procedure to incorporate melting times from simulation into the Z-method in order to reduce the uncertainty in the melting temperature." @default.
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- W2750265008 date "2019-02-01" @default.
- W2750265008 modified "2023-10-02" @default.
- W2750265008 title "Bayesian statistical modeling of microcanonical melting times at the superheated regime" @default.
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- W2750265008 doi "https://doi.org/10.1016/j.physa.2018.09.174" @default.
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