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Recent progress in simulation methodologies and in computer power allow first principle simulations of condensed systems with Born-Oppenheimer electronic energies obtained by Quantum Monte Carlo methods. Computing free energies and…
In this paper the development of a physically consistent phase-field theory of solidification shrinkage is presented. The coarse-grained hydrodynamic equations are derived directly from the N-body Hamiltonian equations in the framework of…
Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
Using a thermodynamic integration scheme, we compute the free energy cost per unit area, $\gamma$, of forming an interface between a crystal and a frozen structured wall, formed by particles frozen into the same equilibrium structure as the…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
We carry out umbrella sampling Monte Carlo simulations to evaluate the free energy surface of the ST2 model of water as a function two order parameters, the density and a bond-orientational order parameter. We approximate the long-range…
We report the melting temperature of free-standing silicene by carrying out molecular dynamics (MD) simulation experiments using optimzed Stillinger-Weber (SW) potential by Zhang {\it et al.}. The melting scenario of a free-standing…
Motivated by the recent investigations on instabilities caused by Schwoebel barriers during growth and their effects on growth or sublimation by step flows, we have investigated, using the Stillinger-Weber potential, how this step edge…
Networks of steps, seen in STM observations of vicinal surfaces on Au and Pt (110), are analyzed. A simple model is introduced for the calculation of the free energy of the networks as function of the slope parameters, valid at low step…
The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from…
Excess contributions to the free energy due to interfaces occur for many problems encountered in the statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal…
The influence of the external pressure and surface energy on the wetting transition at nanotextured interfaces is studied using molecular dynamics and continuum simulations. The surface roughness of the composite interface is introduced via…
Solid-On-Solid (SOS) computer simulations are employed to investigate the sublimation of surfaces. We distinguish three sublimation regimes: layer-by-layer sublimation, free step flow and hindered step flow. The sublimation regime is…
Experimental determination of absolute surface energies remains a challenge. We propose a simple method based on two independent measurements on 3D and 2D equilibrium shapes completed by the analysis of the thermal fluctuation of an…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
We consider a Landau-de Gennes model for a connected cubic lattice scaffold in a nematic host, in a dilute regime. We analyse the homogenised limit for both cases in which the lattice of embedded particles presents or not cubic symmetry and…
Boundary conditions for the solid-liquid interface of the solidifying pure melt have been derived. In the derivation the model of Gibbs interface is used. The boundary conditions include both the state quantities of bulk phases are taken at…
This study employs advanced phase-field modeling to investigate Si-based qubit MOSFETs, integrating electrostatics and quantum mechanical effects. We adopt a comprehensive modeling approach, utilizing full-wave treatment of the Schrodinger…