相关论文: Reliable thermodynamic estimators for screening mu…

Safe and high-density storage of hydrogen, for a clean-fuel economy, can be realized by hydride-forming materials, but these materials should be able to store hydrogen at room temperature. Some high-entropy alloys (HEAs) have recently been…

We employ adaptive mesh refinement, implicit time stepping, a nonlinear multigrid solver and parallel computation, to solve a multi-scale, time dependent, three dimensional, nonlinear set of coupled partial differential equations for three…

The finite-temperature transport properties of FeRh compounds are investigated by first-principles Density Functional Theory-based calculations. The focus is on the behavior of the longitudinal resistivity with rising temperature, which…

Methods of extraction of the symmetry energy (or enthalpy) coefficient to temperature ratio from isobaric and isotopic yields of fragments produced in Fermi-energy heavy-ion collisions are discussed. We show that the methods are consistent…

We introduce a non-isothermal phase-field crystal model including heat flux and thermal expansion of the crystal lattice. The thermal compatibility condition, as well as a positive entropy-production property, is derived analytically and…

Platinum is widely used as a pressure calibration standard. However, the established thermal EOS has uncertainties, especially in the high $P$-$T$ range. We use density functional theory to calculate the thermal equation of state of…

We used a spectroscopic microwave technique utilizing superconducting stripline resonators at frequencies between 3 GHz and 15 GHz to examine the charge dynamics of YbRh2Si2 at temperatures and magnetic fields close to the quantum critical…

Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…

The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…

We show how thermodynamic properties of molecular models can be computed over a large, multidimensional parameter space by combining multistate reweighting analysis with a linear basis function approach. This approach reduces the…

The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…

Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…

A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…

Non-perturbative studies of the thermodynamics of strongly interacting elementary particles within the context of lattice regularized QCD are being reviewed. After a short introduction into thermal QCD on the lattice we report on the…

Failure prediction of any electrical/optical component is crucial for estimating its operating life. Using high temperature operating life (HTOL) tests, it is possible to model the failure mechanisms for integrated circuits. Conventional…

At high dissipation levels, vortex motion in a superconducting film has been observed to become unstable at a certain critical vortex velocity v*. At substrate temperatures substantially below Tc, the observed behavior can be accounted for…

On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approach enables the efficient calculation of…

The finite temperature phase diagram is obtained for an infinite honeycomb lattice with spin-$1/2$ Ising interaction $J$ by using thermal-state fidelity and von Neumann entropy based on the infinite projected entangled pair state algorithm…

It is a long-standing challenge to accurately and efficiently compute thermodynamic quantities of many-body systems at thermal equilibrium. The conventional methods, e.g., Markov chain Monte Carlo, require many steps to equilibrate. The…

An exciting development over the past few decades has been the use of high-throughput computational screening as a means of identifying promising candidate materials for a variety of structural or functional properties. Experimentally, it…