相关论文: A computationally efficient approach for predictin…

We show here how density functional theory calculations can be used to predict the temperatureand orientation-dependence of the yield stress of body-centered cubic (BCC) metals in the thermallyactivated regime where plasticity is governed…

Refractory high entropy alloys (R-HEAs) are having properties and uses as high strength and high hardness materials for ambient and high temperature, aerospace and nuclear radiation tolerance applications, orthopedic applications etc. The…

Thermoelectric devices can directly convert waste heat into electricity, which makes them an important clean energy technology. The underlying materials performance can be evaluated by the dimensionless figure of merit ZT. Metal halides are…

Niobium and its alloys with early transition metals have been extensively studied for their excellent superconducting properties. They have high transition temperatures, strong upper critical fields, and high critical current densities,…

High-entropy alloys (HEAs) are at the focus of current research for their diverse properties, including superconductivity and structural polymorphism. However, the polymorphic transition has been observed only in nonsuperconducting HEAs and…

Cubic rocksalt structured transition-metal carbides, nitrides, and related alloys (TMC/Ns) are attractive for a wide variety of applications, notably as hard, wear-resistant material. To-date, valence electron concentration (VEC) is used as…

Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…

V$_{1-x}$Al$_x$ is a representative example of highly resistive metallic alloys exhibiting a crossover to a negative temperature coefficient of resistivity (TCR), known as the Mooij correlation. Despite numerous proposals to explain this…

Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…

Chromium (Cr) is a transition metal element with 3$d$ orbital electrons. In most compounds containing Cr, due to the correlation effect, twofold features of localization and itinerancy are expected. The localization gives rise to a magnetic…

By taking advantage of a stability criterion established recently, the critical temperature $T_c$ is reckoned with help of the microscopic parameters, characterising the normal and superconducting electrons, namely the independent-electron…

The 2014-2015 prediction, discovery, and confirmation of record high temperature superconductivity above 200K in H$_3$S, followed by the 2018 extension to superconductivity in the 250-280K range in lanthanum hydride, marks a new era in the…

The present work explores the suitability of Al-Cu-Si ternary alloys as hightemperature metallic phase change materials (PCMs) for thermal energy storage systems (TESS) operating between 550__C and 850__C. While prior research has primarily…

In this work, we have proposed a data-driven screening framework combining the interpretable machine learning with high-throughput calculations to identify a series of metal oxides that exhibit both high-temperature tolerance and high power…

We describe high-Tc superconductivity in layered materials within a BCS theory as a BEC of massless-like Cooper pairons satisfying a linear dispersion relation, and propagating within quasi-2D layers of finite width defined by the charge…

Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…

We present Gibbs free-energy phase diagrams for compressed iron within a pressure range of 20 to 300 GPa and electronic temperature up to 3 eV obtained using finite-temperature density functional and density functional perturbation…

The electronic properties relevant to the superconductivity are reported for bulk Ta-Hf and Ta-Zr body centered cubic alloys, in large part to determine whether their properties are suitable for potential use in superconducting qbits. The…

The empirical relation of T_co(K)=2740/<q>_c^4 between the transition temperature of optimum doped superconductors T_co and the mean cationic charge <q>_c, a physical paradox, can be recast to strongly support fractal theories of high-T_c…

Predicting the transition temperature, Tc, of a superconductor from Periodic Table normal state properties is regarded as one of the grand challenges of superconductivity. By studying the correlations of Periodic Table properties with known…