相关论文: Energy landscape in NiCoCr-based middle-entropy al…
This study aimed to explore and develop a new material with high cost-effectiveness, excellent strength, light weight, high hardness, great wear resistance, corrosion resistance, and favorable oxidation resistance. Structural analysis…
The Fe-Ni alloy is believed to be the main component of Earth's core. Yet, a comprehensive understanding of phase equilibria near the melting point of this alloy under core conditions is still lacking, leaving the effect of nickel…
Three novel precipitation strengthened bcc alloys which exhibit a smooth microstructural gradient with composition have been fabricated in bulk form by induction casting. All three alloys are comprised of a mixture of disordered A2-(Fe, Cr)…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
We calculate the cohesive energies of Fe-based glass-forming alloys in the B-Fe-Y-Zr quaternary system. Our {\it ab-initio} calculations fully relax atomic positions and lattice parameters yielding enthalpies of mixing at T=0K. We examine…
High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…
A simple fitting approach is introduced for modeling the strength (hardness) of quaternary and quinary face-centered cubic (fcc) solid solution high entropy alloys (HEAs) in Co-Cr-Fe-Mn-Ni system. It is proposed that the strength of solid…
The mechanical properties and microstructural evolution of a medium-entropy alloy Co$_{17.5}$Cr$_{12.5}$Fe$_{55}$Ni$_{10}$Mo$_{5}$ (at%) in a low temperature range (including the record low temperatures region down to 0.5 K) were…
High-entropy alloys (HEAs) are promising materials for high-temperature structural applications such as nuclear reactors due to their outstanding mechanical properties and thermal stability. Instead of the trial-and-error method, it is…
The superior properties of high-entropy multi-functional materials are strongly connected with their atomic heterogeneity through many different local atomic interactions. The detailed element-specific studies on a local scale can provide…
Starting from a semi-empirical potential designed for Cu, we developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy,…
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…
Traditionally, increasing compositional complexity and chemical diversity of high entropy alloy ceramics whilst maintaining a stable single-phase solid solution has been a primary design strategy for the development of new ceramics.…
Medium- and high-entropy alloys based on the CrCoNi-system have been shown to display outstanding strength, tensile ductility and fracture toughness (damage-tolerance properties), especially at cryogenic temperatures. Here we examine the…
New approaches for the design of alloy systems with multiprincipal elements is recently researched in refractory materials field. However, most research aimed at arc melting process with weakness of coarsening of grains and inhomogeneous…
Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
We study the phase behaviour of the Al$_x$CrFeCoNi high-entropy alloy. Our approach is based on a perturbative analysis of the internal energy of the paramagnetic solid solution as evaluated within the Korringa-Kohn-Rostoker formulation of…
We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and…
A high-fidelity neural network-based force field, NN-F$^{3}$, is developed to cover the strain states up to material failure and the non-equilibrium, intermediate nature of fracture. Simulations of fracture in 2D crystals using NN-F$^{3}$…
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interaction model, which includes explicitly spin and chemical…