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A unified model of molecular and atomistic spin dynamics is presented enabling simulations both in microcanonical and canonical ensembles without the necessity of additional phenomenological spin damping. Transfer of energy and angular…
We investigate the acoustical properties of uncompressed and compressed open-celled aluminum metal foams fabricated using a directional solidification foaming process. We compressed the fabricated foams using a hydraulic press to different…
Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…
Copper (Cu), gold (Au) (111) crystals were illuminated with 120 fs pulses and probed by 600 fs X-ray pulses. Rocking curves were measured versus 267 nm (UV) pump- 0.154 nm probe delay time. Curve width broadening, peak diffracted intensity…
Harvesting non-equilibrium hot carriers from photo-excited metal nanoparticles has enabled plasmon-driven photochemical transformations and tunable photodetection with resonant nanoantennas. Despite numerous studies on the ultrafast…
We study the thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations. New results are presented for the pair distribution functions, the equation of state, the Hugoniot curve, and the reflectivity. We…
The temperature and pressure dependence of the partial density of phonon states of iron atoms in superconducting Fe1.01Se was studied by 57Fe nuclear inelastic scattering (NIS). The high energy resolution allows for a detailed observation…
Phonon measurements in the A15-type superconductors were complicated in the past because of the unavailability of large single crystals for inelastic neutron scattering, e.g., in the case of Nb$_3$Sn, or unfavorable neutron scattering…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
The elastic, thermodynamic, and electronic properties of fluorite RuO_2 under high pressure are investigated by plane-wave pseudopotential density functional theory. The optimized lattice parameters, elastic constants, bulk modulus, and…
The lattice dynamics of AgPd, Ni55Pd45, Ni95Pt05, and Cu0.715Pd0.285 intermetallic have been investigated using the DFT calculation. The phonon dispersions and phonon densities of states along for two symmetry directions are calculated by…
The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…
In this doctoral thesis we have studied the quantum properties of several models which have been classified as statical and dynamical systems. The first part has been devoted to investigate the properties of the statical models including…
The ultrafast response of metals to light is governed by intriguing non-equilibrium dynamics involving the interplay of excited electrons and phonons. The coupling between them gives rise to nonlinear diffusion behavior on ultrashort…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
We report on the electronic structure, density of states and transmission properties of the periodic one-dimensional Tight-Binding (TB) lattice with a single orbital per site and nearest-neighbor interactions, with a generic unit cell of…
Molecular dynamics simulation study based on the EAM potential is carried out to investigate the effect of pressure on the rapid solidification of Aluminum. The radial distribution function is used to characterize the structure of the Al…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initio thermodynamics calculations of surface phase diagrams, and…