Bayesian statistical modeling of microcanonical melting times at the superheated regime
| dc.contributor.author | Davis, Sergio | |
| dc.contributor.author | Loyola, Claudia | |
| dc.contributor.author | Peralta, Joaquín | |
| dc.date.accessioned | 2023-07-26T20:38:36Z | |
| dc.date.available | 2023-07-26T20:38:36Z | |
| dc.date.issued | 2019-02-01 | |
| dc.description | I | es |
| dc.description.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 tw until the melting mechanism is actually triggered. In this work we have studied in detail the statistics of tw 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 a small system size and short-time tail of the distribution function, we show that tw is actually gamma-distributed rather than exponential (as asserted in a previous work), with decreasing probability near tw∼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 correct the effect of short simulation times. | es |
| dc.identifier.citation | Physica A: Statistical Mechanics and its Applications Volume 515, Pages 546 - 557 1 February 2019 | es |
| dc.identifier.doi | 10.1016/j.physa.2018.09.174 | en |
| dc.identifier.issn | 0378-4371 | |
| dc.identifier.uri | https://repositorio.unab.cl/xmlui/handle/ria/52028 | |
| dc.language.iso | en | es |
| dc.publisher | Physica A: Statistical Mechanics and its Applications | es |
| dc.rights.license | Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) | en |
| dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | en |
| dc.subject | Bayesian | es |
| dc.subject | Gamma distribution | es |
| dc.subject | Melting | es |
| dc.subject | Microcanonical | es |
| dc.subject | Waiting times | es |
| dc.title | Bayesian statistical modeling of microcanonical melting times at the superheated regime | es |
| dc.type | Artículo | es |
| resource.notes | Indexación Scopus | es |
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