相关论文: Microstructural and compositional design principle…
The "high-entropy" paradigm has been applied to a central challenge in materials science, the design of new functional materials with enhanced performance for targeted applications, with some notable successes over the last twenty years.…
The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…
Whilst multi-principal element alloys (MPEAs) remain a promising class of materials owing to several attractive mechanical properties, their corrosion performance is also unique. In this concise review, we present an emerging overview of…
Multi-principal element alloys (MPEAs), commonly termed as medium- or high-entropy alloys containing three or more components in high concentrations, render a tunable chemical short-range order (SRO). Leveraging large-scale atomistic…
Multi-principle element alloys have enormous potential, but their exploration suffers from the tremendously large range of configurations. In the last decade such alloys have been designed with a focus on random solid solutions. Here we…
The inherent compositional heterogeneity of multi-principal element alloys (MPEAs) gives rise to complex, spatially varying mechanical fields that cannot be uniquely determined from coarse-grained composition descriptors. This…
The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure maps and make…
Refractory compositionally complex alloys (RCCAs) are considered the next generation high-temperature materials. However, their high-dimensional composition spaces are too large to explore by traditional density functional theory or…
Refractory multi-principal element alloys (MPEAs) are key research focus for excellent high-temp properties and engineering potential. Deformation mechanisms/mechanical behaviors of quaternary NbTaTiZr MPEA under high strain rates/extreme…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
Traditionally, yield strength prediction relies on detailed and resource-intensive microstructural characterization combined with empirical equations. However, quantifying microstructural feature length scales for novel processes like…
Simulating microstructure evolution (MicroEvo) is vital for materials design but demands high numerical accuracy, efficiency, and physical fidelity. Although recent studies on deep learning (DL) offer a promising alternative to traditional…
Substantial efforts have been devoted to the elaborate component and microstructure design of absorbents (inclusions) in microwave absorbing (MA) composite materials. However, mesoscopic architectures of composites also play significant…
The intricate microstructure serves as the cornerstone for the composition/processing-structure-property (CPSP) connection in multiphase alloys. Traditional alloy design methods often overlook microstructural details, which diminishes the…
Resolving the atomic-scale structure of defective high-entropy alloys (HEAs) containing interstitial species remains a major computational challenge due to the vast configurational space and the limitations of existing methods. Here we…
Refractory multi-principal element alloys exhibiting promising mechanical properties such as excellent strength retention at elevated temperatures have been attracting increasing attention. Although their inherent chemical complexity is…
Many of the purported virtues of Multi-Principal Element Alloys (MPEAs), such as corrosion, high-temperature oxidation and irradiation resistance, are highly sensitive to vacancy diffusivity. Similarly, solute interdiffusion is governed by…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We describe implementation and analysis of a first-principles theory, derived in an earlier work, for the leading terms in an expansion of a Gibbs free energy of a multi-component alloy in terms of order parameters that characterize…
Multiferroic particulate composites have been fabricated by taking the morphotropic phase boundary composition of ferroelectric phase Bi(Ni1/2Ti1/2)O3-PbTiO3 and magnetic phase (Ni,Zn)Fe2O4. The ferroelectric phase has coexisting monoclinic…