相关论文: A Fast and Robust Method for Predicting the Phase …
In inertial confinement fusion (ICF) implosions, mixing the ablator into the fuel and the hot spot is one of the most adverse factors that lead to ignition degradation. Recent experiments in the Marble campaign at the Omega laser facility…
Tungsten-based low-activation high-entropy alloys are possible candidates for next-generation fusion reactors due to their exceptional tolerance to irradiation, thermal loads, and stress. We develop an accurate and efficient machine-learned…
This paper presents a thermodynamically consistent model for multicomponent electrolyte solutions. The first part of this paper derives the general governing equations for nonequilibrium systems within the theory of nonequilibrium…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
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…
Structural materials are broadly used in applications such as nuclear vessels, high-temperature processes, and civil construction. Usually, during their placing and lifespan, they may present free or chemically bonded liquid phases in their…
The recently proposed pair-interaction model is applied to study a series of refractory high entropy alloys. The results demonstrate the simplicity, robustness, and high accuracy of this model in predicting the configuration energies of…
High entropy alloys (HEAs) have been increasingly attractive as promising next-generation materials due to their various excellent properties. It's necessary to essentially characterize the degree of chemical ordering and identify…
Diffusion in ternary, multiphase systems was studied theoretically and experimentally in Ni-Cr-Al system at 1200C. The samples were prepared by the multiple method. It has been shown that the method allows obtaining good quality, planar,…
High-entropy alloys are an intriguing new class of metallic materials that derive their properties from being multi-element systems that can crystallize as a single phase, despite containing high concentrations of five or more elements with…
This study presents a computationally efficient framework for accelerated alloy discovery that uses the non-interacting electron density to capture intrinsic structure-property relationships in refractory high-entropy alloys (HEAs). Unlike…
A study of multifractality and multifractal specific heat has been carried out for the produced shower particles in nuclear emulsion detector for 16O-AgBr, 28Si-AgBr and 32S-AgBr interactions at 4.5AGeV/c in the framework of Renyi entropy.…
A general formulation is presented to derive the equation of motion and to demonstrate thermodynamic consistency for several classes of phase field models at once. It applies to models with a conserved phase field, describing either uniform…
We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110]…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
Recently, high-entropy alloys (HEAs) have attracted wide attention due to their extraordinary materials properties. A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space.…
Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…
Herein, we report the synthesis and detailed superconducting properties of a new high entropy alloy superconductor with nominal composition Nb$_{20}$Re$_{20}$Zr$_{20}$Hf$_{20}$Ti$_{20}$ using powder X-ray diffraction (XRD),…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…