Related papers: Thermal vacancy formation energies of random solid…
The mean transverse kinetic energies of the fragments formed in the interaction of 1 A GeV Au+C have been determined. An energy balance argument indicates the presence of a collective energy which increases in magnitude with increasing…
The alleged existence of sluggish diffusion in high entropy alloys has drawn controversy. In high entropy alloys, and in general in all solids, transport properties are controlled by point defect concentration, which must be known before…
Thermochemical energy storage (TCES) in oxide perovskites relies on reversible oxygen vacancy formation, and computational high-throughput screening of candidate materials has predominantly used the single oxygen vacancy formation energy…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
Theoretical studies on the possible origin of room temperature ferromagnetism (ferromagnetic once crystallized) in the molecular transition metal complex, V(TCNE)_x (1.5<x<2) have been carried out. For this family, there have been no…
We report new accurate mesasurements of the mobility of excess electrons in high density Helium gas in extended ranges of temperature $[(26\leq T\leq 77) K ]$ and density $[ (0.05\leq N\leq 12.0) {atoms} \cdot {nm}^{-3}]$ to ascertain the…
Quantum effects in material systems are often pronounced at low energies and become insignificant at high temperatures. We find that, perhaps counterintuitively, certain quantum effects may follow the opposite route and become sharp when…
The single-crystal growth, stoichiometry, and structure of Rb1-xFe2-ySe2-zSz crystals with substitution of Se by S are reported. The variation of the magnetic and thermodynamic parameters of samples was studied by differential-scanning…
We study the long time behaviour of local observables following a quantum quench in 1+1 dimensional conformal field theories possessing additional conserved charges besides the energy. We show that the expectation value of an arbitrary…
Based on state-of-the-art density-functional-theory methods we calculate the stacking-fault energy of the paramagnetic random Fe-22.5at.%Mn alloy between 300-800 K. We estimate magnetic thermal excitations by considering longitudinal…
Recent experiments suggest that vibrational strong coupling (VSC) may significantly modify ground-state chemical reactions and their rates even without external pumping. The intrinsic mechanism of this "vacuum-field catalysis" remains…
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 report a theoretical study of the thermopower of single-molecule junctions, with focus on phenyl-based molecular junctions. In contrast to prior studies, thermal fluctuations of the torsional angle between the phenyl rings and variations…
The local atomic structure and lattice dynamics of two isostructural layered transition metal dichalcogenides (TMDs), 1T-TiSe$_2$ and 1T-VSe$_2$, were studied using temperature-dependent X-ray absorption spectroscopy at the Ti, V, and Se…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…
High entropy metal nitrides are an important material class in a variety of applications, and the role of nitrogen vacancies is of great importance for understanding their stability and mechanical properties. We study six different high…
We have investigated the time evolution of the vacancy-mediated disordering process in binary alloys at finite temperatures. Qualitatively, we monitor the changes in the configurations by taking sequences of snapshots for various…
Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…
We compute the temperature-dependent barrier for alpha-relaxations in several liquids, without adjustable parameters, using experimentally determined elastic, structural, and calorimetric data. We employ the random first order…
We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study…