Related papers: Bayesian statistical modelling of microcanonical m…
Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model for Fe developed in previous work, and the melting process is…
Microcanonical thermostatistics analysis has become an important tool to reveal essential aspects of phase transitions in complex systems. An efficient way to estimate the microcanonical inverse temperature $\beta(E)$ and the microcanonical…
Equilibrium statistics of finite Hamiltonian systems is fundamentally described by the microcanonical ensemble (ME). Canonical, or grand-canonical partition functions are deduced from this by Laplace transform. Only in the thermodynamic…
A detailed description of the statistical distribution of thermal vacancies near the melting point is presented, using copper as an example. As the temperature is increased, the average number of thermal vacancies generated by atoms…
We investigate the jump motion among potential energy minima of a Lennard-Jones model glass former by extensive computer simulation. From the time series of minima energies, it becomes clear that the energy landscape is organized in…
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…
We consider the set of all initial states within a microcanonical energy shell of an isolated many-body quantum system, which exhibit the same, arbitrary but fixed non-equilibrium expectation value for some given observable $A$. On…
Melting behaviors of defective crystals under extreme conditions are theoretically investigated using the statistical moment method. In our theoretical model, heating processes cause missing atoms or vacancies in crystal structures via…
Descriptions of molecular systems usually refer to two distinct theoretical frameworks. On the one hand the quantum pure state, i.e. the wavefunction, of an isolated system which is determined to calculate molecular properties and to…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
Recent experiments and computer simulations show that supercooled liquids around the glass transition temperature are "dynamically heterogeneous" [1]. Such heterogeneity is expected from the random first order transition theory of the glass…
Conventional thermo-statistics address infinite homogeneous systems within the canonical ensemble. (Only in this case this is equivalent to the fundamental microcanonical ensemble.) However, some 170 years ago the original motivation of…
Inspired by the Kadanoff transformation in the standard renormalization group theory, we propose a temporal renormalization scheme. A Boltzmann factor that explicitly depends on the renormalized timescale is constructed, permitting…
The diffusivity of tagged particles is demonstrated to be very heterogeneous on time scales comparable to or shorter than the $\alpha$ relaxation time $\tau_{\alpha}$ ($\cong$ the stress relaxation time) in a highly supercooled liquid via…
Nucleation in the supercooled Yukawa system is relevant for addressing current challenges in understanding a range of crystallizing systems including white dwarf (WD) stars. We use both brute force and seeded molecular dynamics simulations…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
Microcanonical thermodynamics allows the application of statistical mechanics both to finite and even small systems and also to the largest, self-gravitating ones. However, one must reconsider the fundamental principles of statistical…
The thermodynamic properties such as the specific heat are uniquely determined by the second moments of the energy distribution for a given ensemble averaging. However for small particle numbers the results depend on the ensemble chosen. We…
Conventional thermo-statistics address infinite homogeneous systems within the canonical ensemble. However, some 170 years ago the original motivation of thermodynamics was the description of steam engines, i.e. boiling water. Its essential…
The diffusivity of tagged particles is demonstrated to be heterogeneous on time scales comparable to or less than the structural relaxation time %taking place at the interparticle distance in a highly supercooled liquid via 3D molecular…