Related papers: Vacancy-mediated complex phase selection in high e…
MAX phases have attracted increased attention due to their unique combination of ceramic and metallic properties. Point-defects are known to play a vital role in the structural, electronic and transport properties of alloys in general and…
Short-range order (SRO) in disordered alloys is typically interpreted as competition between chemical effect of negative (or positive) energy gain by mixing constituent elements and geometric effects comes from difference in effective…
In this paper we show that an effective Hamiltonian fit with first principles calculations predicts an order/disorder transition occurs in the high entropy alloy MoNbTaW. Using the Alloy Theoretic Automated Toolset, we find T=0K enthalpies…
High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs that form a homogeneous solid-solution, but the design of such…
High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those with valuable properties, however, relies on serendipity, as…
A Monte Carlo simulation study of the vacancy-assisted domain-growth in asymmetric binary alloys is presented. The system is modeled using a three-state ABV Hamiltonian which includes an asymmetry term, not considered in previous works. Our…
First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…
The Fe-vacancy ordering patterns in the superconducting KxFe2-ySe2 and non-superconducting Kx(Fe,Co)2-ySe2 samples have been investigated by electron diffraction and high angle annular dark field scanning transmission electron microscopy.…
Photoinduced reductions in the oxygen vacancy concentration were leveraged to increase the ferroelectric phase fraction of $\mathrm{Hf_{0.5}Zr_{0.5}O_2}$ (HZO) thin-films. Modest ($\sim 0.02-0.77~\mathrm{mJ/\mu m^2}$) laser doses of visible…
High-entropy alloys (HEAs) were presumed to have a configurational entropy as high as that of an ideally mixed solid solution (SS) of multiple elements in near-equal proportions. However, enthalpic interactions inevitably render such…
Although crystalline solids are characterized by their periodic structures, some are only periodic on average and deviate on a local scale. Distinct local orderings can exist with identical periodic structures making their differences…
Boron and Silicon site occupancies of the T2 phase in the Cr-Si-B system were investigated experimentally and by first-principles electronic-structure calculations within the scope of the Density Functional Theory (DFT). A sample with…
Metallic alloys are routinely subjected to nonequilibrium processes during manufacturing, such as rapid solidification and thermomechanical processing. It has been suggested in the high-entropy alloy literature that chemical short-range…
Controlling functionalities, such as magnetism or ferroelectricity, by means of oxygen vacancies (VO) is a key issue for the future development of transition metal oxides. Progress in this field is currently addressed through VO variations…
There has been considerable interest in chalcogenide alloys with high concentrations of native vacancies that lead to properties desirable for thermoelectric and phase-change materials. Recently, vacancy ordering has been identified as the…
Molecular dynamics simulations using an interatomic potential developed by artificial neural network deep machine learning are performed to study the local structural order in Al90Tb10 metallic glass. We show that more than 80% of the…
High-entropy alloys (HEAs), which have been intensely studied due to their excellent mechanical properties, generally refer to alloys with multiple equimolar or nearly equimolar elements. According to this definition, Si-Ge-Sn alloys with…
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…
Longevity of materials, especially alloys, is crucial for enhancing the sustainability and efficiency of various applications, including gas turbines. Jerky flow, also known as dynamic strain aging effect, can indeed have a significant…
Segregation engineering has emerged as a promising pathway towards designing thermally stable nanocrystalline alloys with enhanced mechanical properties. However, the compositional and processing space for solute stabilized microstructures…