相关论文: Structure, short-range order, and phase stability …

The impact of magnetism on predicted atomic short-range order in three medium- and high-entropy alloys is studied using a first-principles, all-electron, Landau-type linear response theory, coupled with lattice-based atomistic modelling. We…

Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…

We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…

We study the thermodynamics and phase stability of the AlTiVNb and AlTiCrMo refractory high-entropy superalloys using a combination of \textit{ab initio} electronic structure theory -- namely a concentration wave analysis -- and atomistic…

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…

For (CoCrFeMn)$_{100-x}$Al$_{x}$ high-entropy alloys, we investigate the phase evolution with increasing Al-content (0 $\le$ x $\le$ 20 at.%). From first-principles theory, the Al-doping drives the alloy structurally from FCC to BCC…

The exceptional mechanical strengths of medium and high-entropy alloys have been attributed to hardening in random solid solutions. Here, we evidence non-random chemical mixings in CrCoNi alloys, resulting from short range ordering. A novel…

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 investigate the short-range order (SRO) and phase stability of the equiatomic CoCrFeMnNi high-entropy alloy using cluster expansion supplemented by an eigen-decomposition analysis of the SRO parameters. Our results reveal that the…

Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they…

The high-entropy alloys Al$_{x}$CrFeCoNi exist over a broad range of Al concentrations ($0 < x < 2$). With increasing Al content their structure is changed from the fcc to bcc phase. We investigate the effect of such structural changes on…

Using an all-electron, first principles, Landau-type theory, we study the nature of short-range order and compositional phase stability in equiatomic refractory high entropy alloys, NbMoTa, NbMoTaW, and VNbMoTaW. We also investigate…

Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1$_0$ and L1$_2$ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in…

We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…

We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…

The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…

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…

High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter…

The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…

We present a lattice model to study the equilibrium phase diagram of ordered alloys with one magnetic component that exhibits a low temperature phase separation between paramagnetic and ferromagnetic phases. The model is constructed from…