Related papers: Vacancy-mediated complex phase selection in high e…
The influence of diffusing vacancies on the antiphase domain growth process in a binary alloy is studied by Monte Carlo simulations. The system is modelled by means of a Blume-Emery-Griffiths hamiltonian with a biquadratic coupling…
We present theoretical study of ordering phenomena in binary $C_{1-x}B_{x}$, $C_{1-x}N_{x}$ and ternary $B_{x}C_{1-x-y}N_{y}$ alloys forming two-dimensional, graphene-like systems. For calculating energy of big systems (20 000 atoms in the…
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…
High entropy perovskite oxides (HEPOs) have emerged as a promising family of stable electrode materials for high-temperature water splitting. The concentration of oxygen vacancies in HEPOs significantly influences critical properties, such…
A vacancy-mediated collective diffusion model is used to compute a thermally-induced (spinodal) phase separation in a typical fcc bi-metallic surface alloy at low median concentration of vacancies, focusing on the effect of the ratio,…
Magnetic high entropy alloys (HEAs) are a new category of high-performance magnetic materials, with multi-component concentrated compositions and complex multi-phase structures. Although there have been numerous reports of their interesting…
Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…
We study phase segregation in a model alloy undergoing both ordering and decomposition, using computer simulations of Kawasaki exchange dynamics on a square lattice. Following a quench into the miscibility gap we observe an early stage in…
Identifying single phase, high-entropy systems has been a prominent research focus of materials engineering over the past decade. The considerable effort in computational modeling and experimental verification has yielded several methods…
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive…
The phase stabilities and ordering tendencies in the quaternary full-Heusler alloys NiCoMnAl and NiCoMnGa have been investigated by in-situ neutron diffraction, calorimetry and magnetization measurements. NiCoMnGa was found to adopt the…
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system (space group P41212) with full site ordering and c/a\approx…
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…
The development of oxidation-resistant high-entropy alloy (HEA) bond coats is restricted by the limited understanding of how multi-principal element interactions govern scale formation across temperatures. This study uncovers new oxidation…
The development of long range order in nickel-chromium alloys is of great technological interest but the kinetics and mechanisms of the transformation are poorly understood. The present research utilizes a combined computational and…
High spin states of cation vacancies in GaP, GaN, AlN, BN, ZnO and BeO were analyzed by first principles calculations. The spin-polarized vacancy-induced level is located in the band gap in GaP, ZnO and BeO. In the nitrides, the stronger…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
High entropy materials, which include high entropy alloys, carbides, and borides, are a topic of substantial research interest due to the possibility of a large number of new material compositions that could fill gaps in application needs.…
A new amorphous alloy system $(TiZrNbCu)_{1-x}Co_x$ covering a broad composition range from the high-entropy (HEA) to Co rich alloys (x$\leqslant$ 0.43) has been fabricated, characterized and investigated. A comprehensive study of the…
In order to clarify thermodynamic stability of Mg-based long-period stacking ordered (LPSO) structure, we systematically study energetic preference for alloys on multiple stacking with different composition for random mixing of constituent…