相关论文: Thermal vacancy formation energies of random solid…

Oxygen vacancies (VOs) effects on magnetic ordering in Eu0.5Ba0.5TiO3-{\delta} (EBTO3-{\delta}) thin films have been investigated using a combination of experimental measurements and first-principles density-functional calculations. Two…

High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter…

We perform a detailed study of the electronic structure of Fe$_{1-x}$O at moderate values of $x$. Our results evidence that the Fe vacancies introduce significant local modifications of the structural, electronic and magnetic features, that…

Formation energy of the \sigma-phase in the Fe-V alloy system, \Delta E, was computed in the full compositional range of its occurrence (34 < x < 60) using the electronic band structure calculations by means of the KKR method. \Delta…

The effects of iron deficiency in FexSe0.5Te0.5 thin films (0.8<x<1) on superconductivity and electronic properties have been studied. A significant enhancement of the superconducting transition temperature (TC) up to 21K was observed in…

Phase transitions (liquid-solid, solid-solid) triggered by temperature changes are studied in free nanosized clusters of TeF_6 (SF_6) with different negative charges assigned to the fluorine atoms. Molecular dynamics simulations at constant…

In future nuclear fusion reactors, even a small fraction of fusion-born energetic particles (EP) about 100 times hotter than the thermal bulk species, contributes substantially to the kinetic pressure and therefore affect the MHD…

We compute the heat generated by (non-interacting) nanomagnets subjected to an alternating magnetic field (AMF) and study its transfer to the hosting medium and environment. For the first task, we compute the heat generated by the…

Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…

As carriers slowly move through a disordered energy landscape in organic semiconductors, tiny spatial variations in spin dynamics relieve spin blocking at transport bottlenecks or in the electron-hole recombination process that produces…

The vacuum fluctuation (VF) effects on asymmetric nuclear matter are investigated. Masses of nucleons and mesons are modified in the nuclear medium by calculating the loop-diagram corrections and the density dependence of hadron masses is…

A theory for the nonlinear energy response of a system subjected to a heat bath is developed when the temperature of the heat bath is modulated sinusoidally. The theory is applied to a model glass forming system, where the landscape is…

The non-stoichiometric Fe$_2$P-type (FeMnP$_{0.5}$Si$_{0.5}$)$_{1-x}$(FeV)$_{x}$ alloys ( $x=0, 0.01$, $0.02$, and $0.03$) have been investigated as potential candidates for magnetic refrigeration near room temperature. The magnetic…

A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a…

In a large variety of ideal crystals we found that when rapidly migrating atoms squash or annihilate a neighbouring vacancy and produce a disordered cluster, the heat of migration stored in the system exceeds the enthalpy increase required…

We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to…

A two-dimensional crystal of repulsive dipolar particles is studied in the vicinity of its melting transition by using Brownian dynamics computer simulation, dynamical density functional theory and phase-field crystal modelling. A vacancy…

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…

The role of layer disorder is important in establishing the topological phases of MoTe${_2}$. A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic…

The structural and magnetic effects of non-magnetic vanadium (V) doping in helimagnetic SrFeO$_{3-\delta}$ (SFO) are investigated, focusing on up to 3% substitution at the Fe site. Structural analysis from X-ray diffraction (XRD) and Raman…