相关论文: Thermal vacancy formation energies of random solid…
Spatial heterogeneity in the elastic properties of soft random solids is examined via vulcanization theory. The spatial heterogeneity in the \emph{structure} of soft random solids is a result of the fluctuations locked-in at their…
Thermally stimulated process such as evaporation, phase transition, or solid-liquid transition of a solid consumes each a certain portion of the solid cohesive energy that is the sum of bond energy over all the coordinates of all the…
Density functional theory (DFT) has been used to estimate vacancy formation enthalpy (H_fv) for a few transition metals like nickel (Ni) and copper (Cu). It is shown that, for these metals, H_fv is underestimated considerably by DFT. The…
Accurate modeling of warm and hot dense matter is challenging in part due to the multitude of excited states that must be considered. In thermal density functional theory, these excited states are averaged over to produce a single,…
The size and composition distribution of an ensemble of aqueous organic droplets, evolving via nucleation and concomitant chemical aging, may be affected by the latent heat of condensation and enthalpy of heterogeneous chemical reactions,…
The effect of the electron-phonon interaction on magnetization relaxation is studied within the framework of first-principles scattering theory for Fe, Co, and Ni by displacing atoms in the scattering region randomly with a thermal…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
A new code called VAAQP (Variational Average-Atom in Quantum Plasmas) is reported. The model as well as main results of previous studies are briefly recalled. The code is based on a new fully variational model of dense plasmas at…
We investigate the collective scattering of coherent light from a thermal alkali-metal vapor with temperatures ranging from 350 to 450 K, corresponding to average atomic spacings between $0.7 \lambda$ and $0.1 \lambda$. We develop a…
The aim of this study is to analyze the interaction of charged particles (ions and electrons) with randomly formed particle scatterers (e.g.\ large scale local "magnetic fluctuations" or "coherent magnetic irregularities"), using the set up…
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE solvers (ShengBTE, Phono3Py, and in-house code) and…
We propose a Fokker-Planck equation (FPE) theory to describe stochastic fluctuation and relaxation processes of lattice vibration at a wide range of conditions, including those beyond the phonon gas (PG) limit. Using the time-dependent,…
We study in random-phase approximation the newly discovered supersolid phase of ${}^4$He and present in detail its finite temperature properties. ${}^4$He is described within a hard-core quantum lattice gas model, with nearest and…
A unified treatment of structural relaxation in a deeply supercooled glassy liquid is developed which extends the existing mode coupling theory (MCT) by incorporating the effects of activated events by using the concepts from the random…
The dynamics of inertial particles in Rayleigh-B\'{e}nard convection, where both particles and fluid exhibit thermal expansion, is studied using direct numerical simulations (DNS). We consider the effect of particles with a thermal…
The large magnetocaloric effect (MCE), which accompanies the first order ferromagnetic/anti-ferromagnetic transition in CsCl-ordered Fe-Rh alloys, has been investigated by measurements in slowly cycled magnetic fields of up to 2 T in…
Multi-principal element alloys (MPEAs), also known as high-entropy alloys, have garnered significant interest across many applications due to their exceptional properties. Equilibrium vacancy concentrations in MPEAs influence diffusion and…
This Paper outlines study behaviour of rotating shaft with high speed under thermal effects. The method of obtaining the frequency response functions of a rotor system with study whirl effect in this revision the raw data obtained from the…
We studied the structural and magnetic properties of the solid solution Fe$_{1-x}$Ni$_{x}$B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray…
We have developed a methodology to study the thermodynamics of order-disorder transformations in n-component substitutional alloys that combines nonequilibrium methods, which can efficiently compute free energies, with Monte Carlo…