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

The elastic energy of mixing for multi-component solid solutions is derived by generalizing Eshelby's sphere-in-hole model for binary alloys. By surveying the dependence of the elastic energy on chemical composition and lattice misfit, we…

The temperature and time dependencies of viscosity of the liquid alloys, Al87Ni8Y5, Al86Ni8La6, Al86Ni8Ce6, and the binary Al-Ni and Al-Y melts with Al concentration over 90 at.% have been studied. Non-monotonic relaxation processes caused…

We compute the first-order correction to the correlation functions of the stationary state of a stochastically forced harmonic chain out of equilibrium when a small on-site anharmonic potential is added. This is achieved by deriving a…

We present extensive numerical investigations of the structural relaxation dynamics of a realistic model of the amorphous high-temperature ceramic a-Si$_3$B$_3$N$_7$, probing the mean square displacement (MSD) of the atoms, the bond…

An approximate scaling relation is found for the transition temperature to a charge-density-wave instability in the anharmonic electron-phonon problem, which maps a wide range of interaction strengths, anharmonicities, and phonon…

Ti-Ta-X (X = Al, Sn, Zr) compounds are emerging candidates as high-temperature shape memory alloys (HTSMAs). The stability of the one-way shape memory effect (1WE), the exploitable pseudoelastic (PE) strain intervals as well as the…

The alloying effect on the lattice parameters, isostructural mixing enthalpies and ductility of the ternary nitride systems Cr1-xTMxN (TM=Sc, Y; Ti, Zr, Hf; V, Nb, Ta; Mo, W) in the cubic B1 structure has been investigated using…

The thermal emissivity spectrum in the mid infrared range (3 to 21 $\mu$m) as well as its dependence on temperature between 225 and 320 $^{\circ}$C has been obtained for the Mg-51%Zn (weight %) eutectic alloy, a candidate for thermal…

High-harmonic generation (HHG) is a typical high-order nonlinear optical phenomenon and can be used to probe electronic structures of solids. Here, we investigate the temperature dependence of HHG from Pr_{0.6}Ca_{0.4}MnO_{3} in the range…

We propose a method, Temperature Integration, which allows an efficient calculation of free energy differences between two systems of interest, with the same degrees of freedom, which may have rough energy landscapes. The method is based on…

The features for the unsteady process of thermal equilibration ("the fast motions") in a one-dimensional harmonic crystal lying in a viscous environment (e.g., a gas) are under investigation. It is assumed that initially the displacements…

The heat capacity of solids at intermediate-to-high temperatures is of fundamental importance to several fields ranging from geology to material science. It depends on a variety of factors, with anharmonicity and, ultimately, melting…

The intermolecular lattice vibrations in small-molecule organic semiconductors have a strong impact on their functional properties. Existing models treat the lattice vibrations within the harmonic approximation. In this work, we use…

We have calculated formation enthalpies, band gaps, and natural band alignment for $\rm MgO_{1-x}S_{x}$ alloys by first principles calculation based on density functional theory. The calculated formation enthalpies show that the $\rm…

The charmonium states at non-zero temperature are studied on anisotropic lattices with 2 dynamical quark flavours. Non-local operators are used to determine the Nambu-Bethe-Salpeter (NBS) wavefunctions via both conventional fitting methods…

Many experimental systems exist that possess charge-density-wave order in their ground state. While this order should be able to be described with models similar to those used for superconductivity, nearly all systems have a ratio of the…

All theoretical models (Heisenberg, Ising etc.) assume a negligible role for thermal vibrations in alloy and magnetic phase transitions. Analysis of diffraction data conclusively proves that this assumption is incorrect. A simple criterion…

We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…

Dielectric permittivity was studied in ceramics of relaxor ferroelectric bismuth-sodium titanate Na$_{0.5}$Bi$_{0.5}$TiO$_{3}$. The measurements were performed on as sintered and heat treated in vacuum samples. The diffuse dielectric…

The non-equilibrium transition from a fluid-like state to a disordered solid-like state, known as the jamming transition, occurs in a wide variety of physical systems, such as colloidal suspensions and molecular fluids, when the temperature…