TY - JOUR
T1 - Microcanonical potential energy fluctuations and configurational density of states for nanoscale systems
AU - Montecinos, Alejandra
AU - Loyola, Claudia
AU - Peralta, Joaquín
AU - Davis, Sergio
PY - 2021/1/15
Y1 - 2021/1/15
N2 - In this work, we study the distribution of potential energies for the embedded atom model (EAM), commonly associated with monoatomic metals, in nanoscopic systems of the order of tens of particles. Classical molecular dynamics simulations in the microcanonical ensemble, both in solid and liquid phases, were used to produce samples of potential energy at different total energies. We characterize the shape of these fluctuations of potential energy and, in this context, we propose a model for the configurational density of states (CDOS) capable of describing the melting phase transition of a nanoscopic system. Our results show the shape of the fluctuations outside and within the range of the solid–liquid phase transition, and demonstrate the accuracy of the CDOS model for EAM systems.
AB - In this work, we study the distribution of potential energies for the embedded atom model (EAM), commonly associated with monoatomic metals, in nanoscopic systems of the order of tens of particles. Classical molecular dynamics simulations in the microcanonical ensemble, both in solid and liquid phases, were used to produce samples of potential energy at different total energies. We characterize the shape of these fluctuations of potential energy and, in this context, we propose a model for the configurational density of states (CDOS) capable of describing the melting phase transition of a nanoscopic system. Our results show the shape of the fluctuations outside and within the range of the solid–liquid phase transition, and demonstrate the accuracy of the CDOS model for EAM systems.
KW - Computer simulations
KW - Density of states
KW - Energy fluctutations
KW - Microcanonical ensemble
KW - Molecular dynamics
UR - http://www.scopus.com/inward/record.url?scp=85091971790&partnerID=8YFLogxK
U2 - 10.1016/j.physa.2020.125279
DO - 10.1016/j.physa.2020.125279
M3 - Article
AN - SCOPUS:85091971790
SN - 0378-4371
VL - 562
JO - Physica A: Statistical Mechanics and its Applications
JF - Physica A: Statistical Mechanics and its Applications
M1 - 125279
ER -