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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 report on the depth dependence and technological limits of the phase transition of the iron rhodium alloy as function of temperature, external magnetic and electric fields in the FeRh/BaTiO3 multiferroic, determined by grazing-incidence…
Interfaces and low dimensionality are sources of strong modifications of electronic, structural, and magnetic properties of materials. FeRh alloys are an excellent example because of the first-order phase transition taking place at…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and…
First-order phase transitions in the early universe have rich phenomenological implications, such as the production of a potentially detectable signal of stochastic relic background gravitational waves. The hypothesis that new, strongly…
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…
We report the lattice dynamics of transition metal thin films by using the ultrafast electron diffraction. We observe a suppression of the diffraction intensity in a few picosecond after the photoexcitation, which is directly interpreted as…
Current vapor-compression technology is based on the gas-liquid transition of hazardous gas. The alternative cooling technology focuses on the solid caloric material. A new liquid barocaloric material, i.e. the liquid crystal, is proved to…
Quasi-one-dimensional lattice systems such as flux ladders with artificial gauge fields host rich quantum-phase diagrams that have attracted great interest. However, so far, most of the work on these systems has concentrated on…
Modeling phase change problems numerically is vital for understanding many natural (e.g., ice formation, steam generation) and engineering processes (e.g., casting, welding, additive manufacturing). Almost all phase change materials (PCMs)…
Concentrating solar power, particularly parabolic trough system with solar concentrations less than 50, requires spectrally selective solar absorbers that are thermally stable at high temperatures of 400degC above to achieve high…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
In this paper we describe a new model for solidification with heat flux using the phase field crystal (PFC) framework. The equations are thermodynamically consistent, in the sense that the time rate of change of the entropy density is…
Medium and high entropy ceramics, with their distinctive disordered structures, exhibit ultra-low thermal conductivity and high temperature stability. These properties make them strong contenders for next generation thermal barrier coating…
Solid-state high-harmonic spectroscopy allows the study of strongly driven ultrafast electron dynamics. Microscopically, high harmonics are generated by strong-laser-field acceleration of electron-hole pairs through the lattice. At finite…
One of the major challenges in realizing antiferromagnetic and superfluid phases in optical lattices is the ability to cool fermions. We determine constraints on the entropy for observing these phases in two-dimensional Hubbard models. We…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their effective applicability in autonomous high-throughput…
We present a fast and accurate method to calculate vibrational properties for mechanically unstable high temperature phases that suffer from imaginary frequencies at zero temperature. The method is based on standard finite-difference…