Related papers: Computing Gibbs free energy differences by interfa…
Comparison of free energies between different phases and different compositions underlies the prediction of alloy phase diagrams. To allow direct comparison, consistent reference points for the energies or enthalpies are required, and the…
A precision measurement of the photoionization of pure sodium and potassium nanoparticles isolated in a beam enabled an accurate determination of their work functions as a function of temperature. In addition to resolving and quantifying…
The folding ability of a heteropolymer model for proteins subject to Monte Carlo dynamics on a simple cubic lattice is shown to be strongly correlated with the energy gap between the native state and the structurally dissimilar part of the…
Fast and accurate evaluation of free energy has broad applications from drug design to material engineering. Computing the absolute free energy is of particular interest since it allows the assessment of the relative stability between…
This work deals with numerical simulation of water freezing and thawing in a complex three-dimensional geometry of a porous medium. The porous structure is represented by a virtual container filled with glass beads. Phase transition…
The specific heat of ultra-thin free-standing membranes is calculated using the elastic continuum model. We first obtain the dispersion relations of the discrete set of acoustic modes in the system. The specific heat is then calculated by…
In liquid mixtures and other binary systems at low temperatures the pure phases may coexist, separated by an interface. The interface tension vanishes according to $\sigma = \sigma_0 (1 - T/T_c)^{\mu}$ as the temperature T approaches the…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
The effects of flexibility and chemical composition in the variation of the glass transition temperature are obtained by using the Lindemann criteria, that relates melting temperature with atomic vibrations. Using this criteria and that…
We analyse phase averaging in one-dimensional interacting mesoscopic systems with several barriers and show that for incommensurate positions an independent average over several phases can be induced by finite temperature. For three strong…
We discuss several general aspects of the free energy of the standard model at high temperatures. In particular the Clausius-Clapeyron equation is shown to yield a relation between the latent heat and the jump in the order parameter. The…
A convenient model for estimating the total entropy ({\Sigma}Si) of atmospheric gases based on physical action is proposed. This realistic approach is fully consistent with statistical mechanics, but uses the properties of translational,…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
Laser pulses with a duration of the order of femtoseconds lead to a strong excitation, heating and potentially to ablation of the irradiated material. During the time of strong excitation, the interaction of the atoms and thus the material…
A methodology is presented for estimating average values for the temperature and the frictional traction over a tool-workpiece interface using measured values of force and torque applied to the tool. The approach was developed specifically…
The first study of the dissociation temperature of nucleon in hot QCD medium in the framework of constituent quark model is presented. The temperature-dependent potential energy of the three quark system, taking as the internal energy of…
We consider the canonical ensemble of a system of point particles on the sphere interacting via a logarithmic pair potential. In this setting, we study the associated Gibbs measure and partition function, and we derive explicit formulas…
The Pair Approximation method is modified in order to describe the systems with geometrical frustration. The Ising antiferromagnet on triangular lattice with selective dilution (Kaya-Berker model) is considered and a self-consistent…
We present a thermodynamic theory of plane coherent solid-solid interfaces in multicomponent systems subject to nonhydrostatic mechanical stresses. The interstitial and substitutional chemical components are treated separately using…