Related papers: Thermal vacancy formation energies of random solid…
Random first order transition theory is used to determine the role of attractive and repulsive interactions in the dynamics of supercooled liquids. Self-consistent phonon theory, an approximate mean field treatment consistent with random…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
Recording field ion microscope images under field evaporating conditions and subsequently reconstructing the underlying atomic configuration, called three-dimensional field ion microscopy (3D-FIM) is one of the few techniques capable of…
We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…
Fluid-solid interfacial free energy (IFE) is a fundamental parameter influencing wetting behaviors, which play a crucial role across a broad range of industrial applications. Obtaining reliable data for fluid-solid IFE remains challenging…
Metals at the brink of electronic quantum phase transitions display high-temperature superconductivity, competing orders, and unconventional charge transport, revealing strong departures from conventional Fermi liquid behavior.…
We investigate fermionic atoms subjected to an optical lattice and coupled to a high finesse optical cavity with photon losses. A transverse pump beam introduces a coupling between the atoms and the cavity field. We explore the steady state…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
The mechanism of the vacancy ordering in metastable cubic Ge-Sb-Te (c-GST) that underlies the ultrafast phase-change dynamics and prominent thermoelectric properties remains elusive. Achieving a comprehensive understanding of the…
We investigate thermal avalanche dynamics in amorphous solids using elastoplastic models with local activation rules and no external driving. Dynamical heterogeneities, quantified through persistence measurements and the associated…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…
The paper considers the mathematical formulation of the problem of transverse oscillations of a vertical rod under gravity, friction and external pulse effect, leading to thermal expansion of the rod. The dynamics of the system under…
A hybrid ab initio theoretical approach for examining thermal properties in magnetic systems of unknown entropy is presented. Commonly used theoretical approaches interrogate thermal properties from Gibbs/Helmholtz free energies, which…
Based on experimental data, we propose a model to evaluate the energy dissipated during quantum tunneling processes in solid-state junctions. This model incorporates a nonlinear friction force expressed in the general form f(x)={\gamma}…
The superconducting and magnetic properties of the (Fe/Cr/Fe)/V/Fe layered system with variable thickness of the chromium layer have been experimentally and theoretically studied. The magnetic properties of the system have been studied by…
The change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the limiting process in the relaxation of the…
Within the framework of the random first-order transition theory of glasses, we discuss the statistics of thermal avalanches, the large scale rearrangements in driven amorphous systems near their instability. Stringy excitations yield…
Fe exists abundantly in the universe. In particular, the dynamical structures and transport properties of warm dense Fe are crucial for understanding the evolution and structures of giant planets. In this article, we present the ionic…
Proposed as blanket structural materials for fusion power reactors, reduced activation ferritic/martensitic (RAFM) steel undergoes volume expanding and contracting in a cyclic mode under service environment. Particularly, being subjected to…
The scattering of atoms and rotons at the free surface of superfluid 4He is studied in the framework of linearised time dependent mean field theory. The phenomenological Orsay-Trento density functional is used to solve numerically the…