Related papers: Vacancy-mediated complex phase selection in high e…
Local chemical order (LCO) is a key descriptor linking composition, atomic arrangement, and function in high-entropy alloys (HEAs), yet remains difficult to quantify. This Perspective highlights how X-ray absorption spectroscopy (XAS)…
Entropy-stabilized oxides (ESOs), driven by high configurational entropy, have gained phenomenological research interest due to their potential for tailoring structure property relationships. However, the chemical short range ordering (SRO)…
We have developed a methodology to study the thermodynamics of order-disorder transformations in n-component substitutional alloys that combines nonequilibrium methods, which can efficiently compute free energies, with Monte Carlo…
High-entropy alloys (HEAs) with concentrated solid solutions are conceived to possess a rugged atomic and energy landscape in which dislocation motion necessarily proceeds to accommodate mechanical deformation. Fundamental questions remain…
Refractory complex concentrated alloys, composed of multiple principal refractory elements, are promising candidates for high-temperature structural applications due to their exceptional thermal stability and high melting points. However,…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
Topological phases of matter are commonly understood as emerging either from crystalline symmetry and intrinsic spin-orbit coupling or from disorder-driven electronic renormalization. In realistic materials, however, structural defects…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…
This study investigates the size-dependent mechanical behavior of the HfNbTaTiZr refractory high-entropy alloy (RHEA) under uniaxial tension, with a focus on the effects of random solid-solution (RSS) and chemical short-range order (CSRO).…
The electronic structures of hexagonal beta-Al9Mn3Si and phi-Al10Mn3 are investigated through self-consistent calculations carried out using the LMTO method. This ab-initio approach is combined with an analysis of a simplified hamiltonian…
Chemical short-range order (SRO) affects the distribution of elements throughout the solid-solution phase of metallic alloys, thereby modifying the background against which microstructural evolution occurs. Investigating such…
Conventional Oxide dispersion strengthened steels are characterized by thermally stable, high density of Y-Ti-O nanoclusters, which are responsible for their high creep strength. Ti plays a major role in obtaining a high density of…
The role of phase separation in the emergence of superconductivity in alkali metal doped iron selenides A$_{x}$Fe$_{2-y}$Se$_{2}$ (A = K, Rb, Cs) is revisited. High energy X-ray diffraction and Monte Carlo simulation were used to…
In this paper we study, both with theoretical and experimental approach, the effect of iron doping in zirconia. Combining density functional theory (DFT) simulations with the experimental characterization of thin films, we show that iron is…
High-entropy oxides (HEOs) are a new class of materials that are promising for a wide range of applications. Designing HEOs needs to consider both geometric compatibility and electrical equilibrium. However, there is currently no available…
High-entropy alloys (HEAs) refer to alloys composed of five or more elements in equal or near-equal amounts or in an atomic concentration range of 5 to 35 atomic percent (at%). Different elemental ratios will affect the microstructures of…
Anion substitution with bismuth (Bi) in III-V semiconductors is an effective method for experimental engineering of the band gap Eg at low Bi concentrations, in particular in gallium arsenide (GaAs). The inverse Bi-concentration dependence…
The phase separation behaviors from the single B2 ordered phase into the two separate B2 and L2$_1$ ordered phases in the X-Al-Ti (X: Fe, Co, and Ni) alloys are analyzed using the cluster variation method (CVM) with the interaction energies…
We propose structure models of the unique long-period stacking/order (LPSO) phases formed in the Mg-Zn-RE alloys, based on Z-contrast scanning transmission electron microscopy (STEM) observations and first-principles calculations. The LPSO…