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A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111)…
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
Drawing inspiration from transportation theory, in this work we introduce the notions of "well-structured" and "stable" Gibbs states and we investigate their implications for quantum thermodynamics and its resource theory approach via…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…
We present a first-principles approach for the computation of the magnetic Gibbs free energy of materials using magnetically constrained supercell calculations. Our approach is based on an adiabatic approximation of slowly varying local…
Based on Stillinger's version of cell cluster theory, we derive an expression for the equilibrium concentration of thermal monovacancies in solids which allows for a transparent interpretation of the vacancy volume and the…
We obtain an exact formula for the equilibrium free energy of a charged quantum particle moving in a harmonic potential in the presence of a uniform external magnetic field and linearly coupled to a heat bath of independent quantum harmonic…
The temperature dependence of the symmetry energy and symmetry free energy coefficients of infinite nuclear matter and of finite nuclei is investigated. For infinite matter, both these coefficients are found to have a weaker dependence on…
A thermodynamic model of formation of multi-component solid solutions as a thermodynamic mixture of their binary components, is proposed. There are obtained expressions for the effective temperature of the equilibrium state of the solid…
Statistical thermodynamics is valuable as a conceptual structure that shapes our thinking about equilibrium thermodynamic states. A cloud of unresolved questions surrounding the foundations of the theory could lead an impartial observer to…
We analyze the free energy and construct the Gibbs-KMS states for a class of quantum lattice systems, at low temperatures and when the interactions are almost diagonal in a suitable basis. We study systems with continuous symmetry, but our…
The pressure and internal energy of an ultracold plasma in a state of quasi-equilibrium are evaluated using classical molecular dynamics simulations. Coulomb collapse is avoided by modeling electron-ion interactions using an attractive…
The positivity of the heat capacity is the hallmark of thermal stability of systems in thermodynamic equilibrium. We show that this property remains valid for systems with negative derivative of energy with respect to temperature, as…
We propose an Eulerian thermodynamically compatible model for ideal plasticity of crystalline solids treated as a material flow through an adjustable crystal lattice space. The model is based on the additive splitting of the velocity…
The present paper aims at developing a theory of computation of crystalline defects at finite temperature. In a one-dimensional setting we introduce Gibbs distributions corresponding to such defects and rigorously establish their asymptotic…
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…
Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different…
We investigate relations between spatial properties of the free energy and the radius of Gaussian curvature of the underlying curved lattice geometries. For this purpose we derive recurrence relations for the analysis of the free energy…