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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…
In this paper, an analytical solution of alloy solidification problem is presented. We develop a special method to obtain an exact analytical solution for mushy zone problem. The main key of this method is a requirement that thermal…
Ti has a high affinity for hydrogen and is a typical hydride formers. Ti-hydride are brittle phases which probably cause premature failure of Ti-alloys. Here, we used atom probe tomography and electron microscopy to investigate the hydrogen…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
Optimally extracting information from measurements performed on a physical system requires an accurate model of the measurement interaction. Continuously probing the collective spin of an Alkali atom cloud via its interaction with an…
The thermodynamic properties of Bi-Sn were studied at 600 and 900K using a quasi-lattice theory. After successful fitting of Gibbs free energies of mixing and thermodynamic activities, the fitting parameters were used to investigate the…
QCD topological susceptibility at high temperature, $\chi_t(T)$, provides an important input for the estimate of the axion abundance in the present Universe. While the model independent determination of $\chi_t(T)$ should be possible from…
While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not understood. This work focuses on (Mo:Ti)S$_2$ binary alloys which have captured the interest…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Analytical equation of state for pure alkali metals (lithium, sodium, potassium, rubidium and cesium) in equilibrium gas phase is proposed. This equation has a simple form, generalizes the equation of state for a perfect gas and is…
An archetypical spin-glass metallic alloy, Cu0.83Mn0.17, is studied by means of an ab-initio based approach. First-principles calculations are employed to obtain effective chemical, strain-induced and magnetic exchange interactions, as well…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
We report a new technique to determine the van der Waals coeffcients of lithium (Li) atoms based on the relativistic coupled-cluster theory. These quantities are determined using the imaginary parts of the scalar dipole and quadrupole…
We present here a formulation for the calculation of the configuration averaged lattice thermal conductivity in random alloys. Our formulation is based on the augmented-space theorem, introduced by one of us, combined with a generalized…
We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 38 binary systems…
We compute the phase separation of the immiscible liquid alloy Fe-Cu-Ni. Our computational approach uses a virtual semigrand canonical Widom approach to determine differences in excess chemical potentials between different species. Using an…
Average atom models are widely used to make equation of state tables and for calculating other properties of materials over a wide range of conditions, from zero temperature isolated atom to fully ionized free electron gases. The numerical…
A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…