相关论文: Anharmonicity changes the solid solubility of an a…

We propose a free-energy-perturbation approach accelerated by machine-learning potentials to efficiently compute transition temperatures and entropies for all rungs of Jacob's ladder. We apply the approach to the dynamically stabilized…

A first principles analysis of order-disorder transition in alloys shows that ordering energy is a function of temperature due to thermal vibrations. The inter-nuclear potential energy term converges if zero point vibrations are…

We derive explicitly the thermal state of the two coupled harmonic oscillator system when the spring and coupling constants are arbitrarily time-dependent. In particular, we focus on the case of sudden change of frequencies. In this case we…

Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first principles phonon calculations to those obtained from…

In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…

Using first-principles calculations combined with a semi-empirical van der Waals dispersion correction, we have investigated structural parameters, mixing enthalpies, and band gaps of buckled and planar few-layer In$_x$Ga$_{1-x}$N alloys.…

The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and…

Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…

We present results of comprehensive study of electronic properties of (TiZrNbCu)(1-x)Ni(x) metallic glasses performed in broad composition range x encompassing both, high entropy (HE) range, and conventional Ni-base alloy concentration…

We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible…

In this article, we study the error and stability of the proposed numerical scheme in order to solve a two dimensional anisotropic phase-field model with convection and externally applied magnetic field in an isothermal solidification of…

High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs that form a homogeneous solid-solution, but the design of such…

Coherent elastic strain is an important but often neglected contribution to phase-separation thermodynamics in alloy systems where decomposed phases have appreciable lattice mismatch. We develop a thermodynamic framework that incorporates…

The ratio of the symmetry energy coefficient to temperature, $a_sym/T$, in Fermi energy heavy ion collisions, has been experimentally extracted as a function of the fragment atomic number using isoscaling parameters and the variance of the…

We report high-resolution dilatometry on high-quality single crystals of NiTiO3 grown by means of the optical floating-zone technique. The anisotropic magnetic phase diagram is constructed from thermal expansion and magnetostriction studies…

We present the results of classical molecular dynamics simulations to assess the relative contributions to interfacial thermal conductance from inelastic phonon processes at the interface and in the adjacent bulk materials. The simulated…

The temperature dependence of the symmetry energy and the symmetry free energy coefficients of atomic nuclei is investigated in a finite temperature Thomas-Fermi framework employing the subtraction procedure. A substantial decrement in the…

A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a…

The theory of phase stability in the Ni-Au alloy system is a popular topic due to the large size mismatch between Ni and Au, which makes the effects of atomic relaxation critical, and also the fact that Ni-Au exhibits a phase separation…

We report on the structural, electronic and vibrational properties of the Ga$_{1-x}$In$_x$N alloy using virtual crystal approximation (VCA) from first-principles. A band gap bowing parameter of 3.85 eV is obtained with the TB09 functional.…