相关论文: Design of high-strength refractory complex solid-s…
State-of-the-art and next-generation rare-event search experiments rely on detector materials with stringent requirements on radiopurity and mechanical performance. Additive-free electroformed copper offers exceptional radiopurity, but is…
First-principles, density-functional-based electronic structure calculations are employed to study the changes in the electronic properties of ZnC_{y}Ni_{3} and MgC_{y}Ni_{3} using the Korringa-Kohn-Rostoker coherent-potential approximation…
A reconstruction technique based on the solution of the Radon transform in terms of Jacobi polynomials is used to obtain the 3D electron momentum density rho(p) from nine high-resolution Compton profiles (CPs) for a Cu0.9Al0.1 disordered…
This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…
Solid-state refrigeration technologies, represented by electrocaloric effect (ECE), are renowned for zero global-warming-potential and high cooling efficiency. Synergistically achieving high electrocaloric effect ({\Delta}T) and wide…
Refractory high-entropy alloys can function at temperatures exceeding those of nickel-based superalloys. Aluminum, as an alloying element, contributes multiple advantageous characteristics to various high-temperature alloys. The Aluminum…
The research aims to analyze the impact that severe plastic deformation arising during Rotary Swaging has on mechanical properties and corrosion resistance of a near-a-titanium alloy Ti-2.5Al-2.6Zr (Russian industrial name PT7M). The nature…
The structure and physical properties of the Zr-stabilized, nonstoichiometric molybdenum diboride superconductor are reported. Good quality material of the diboride structure type can only be obtained by partial substitution of Zr for Mo,…
The enthalpy of mixing in the liquid phase is an important property for predicting phase formation in alloys. It can be estimated in a large compositional space from pair wise interactions between elements, for which machine learning has…
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…
Elastic moduli and dislocation core energy of the triangular solid of hard disks of diameter $\sigma$ are obtained in the limit of vanishing dislocation- antidislocation pair density, from Monte Carlo simulations which incorporates a…
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated systematically by the plane wave psedudopotential method based…
Modeling high temperature (10's or 100's of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multi-site effects. These effects cause the breakdown or…
We have developed a machine learning-based interatomic potential (MLIP) for the quaternary MoNbTaW (R4) and quinary MoNbTaTiW (R5) high entropy alloys (HEAs). MLIPs enabled accurate high throughput calculations of elastic and mechanical…
The development of resilient and lightweight Aluminum alloys is central to advancing structural materials for energy-efficient engineering applications. To address this challenge, in this study, we explore the elastic properties of Al-Mg-Zr…
Due to the vast compositional space of multi-principal element alloys (MPEAs), the rational design of MPEAs for optimized microstructures is difficult. Therefore, a high-throughput first-principles study of Mo-V-Nb-Ti-Zr, a refractory MPEA,…
Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials…
We study the electronic properties (density of states, conductivity and thermopower) of some nearly--free--electron systems: the liquid alkali metals and two liquid alloys, Li-Na and Na-K. The study has been performed within the…
In the reported study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic properties of KVSb half Heusler compound by implementing density functional theory models in Wien2k simulation package.…
Quantum dot (QD) lay-outs are becoming more complex as the technology is being applied to more complex multi-QD structures. This increase in complexity requires improved capacitance modeling both for design and accurate interpretation of QD…