Related papers: Vacancy-mediated complex phase selection in high e…

We study order transitions and defect formation in a model high-entropy alloy (CuNiCoFe) under ion irradiation by means of molecular dynamics simulations. Using a hybrid Monte-Carlo/molecular dynamics scheme a model alloy is generated which…

Short-range chemical order (SRO) has been recently demonstrated to play a decisive role in modulating a wide range of physical properties in medium-entropy alloy (MEA) and high-entropy alloy (HEA). The enormous configurational space of…

High-entropy alloys (HEAs) are a new class of materials constructed from multiple principal elements statistically arranged on simple crystallographic lattices. Due to the large amount of disorder present, they are excellent model systems…

Divalent tin oxides have attracted considerable attention as novel p-type oxide semiconductors, which are essential for realizing future oxide electronic devices. Recently, p-type Sn2Nb2O7 and SnNb2O6 were developed; however, enhanced hole…

We investigate the effect of short-range order (SRO) on the electronic structure in alloys from the theoretical point of view using density of states (DOS) data. In particular, the interaction between the atoms at different lattice sites is…

High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…

The complex atomic scale structure of high entropy alloys presents new opportunities to expand the deformation theories of mechanical metallurgy. In this regard, solute-defect interactions have emerged as critical piece in elucidating the…

We investigate the formation of long-period stacking ordered (LPSO) structure for Mg-Y-Zn ternary alloys based on the short-range order (SRO) tendency of energetically competitive disordered phases. We find that unisotropic SRO tendencies…

We demonstrate that configurational electronic entropy, previously neglected, in {\it ab initio} thermodynamics of materials can qualitatively modify the finite-temperature phase stability of mixed-valence oxides. While transformations from…

The chemical ordering transition in a binary alloy is examined using classical density functional theory for a binary mixture. The ordered lattice is assumed to be obtained from the disordered lattice by a volume change only, as in L1_2…

We consider the disordering dynamics of an interacting binary alloy with a small admixture of vacancies which mediate atom-atom exchanges. Starting from a perfectly phase-segregated state, the system is rapidly heated to a temperature in…

We present a comprehensive study of voids formation, nucleation and growth in a prototype model of binary alloys subjected to irradiation by using a combined approach based on phase field and rate theories. It is shown that voids formation…

Nucleation and growth of Ti$_3$Al \textalpha{}$_2$ ordered domains in \textalpha{}-Ti--Al--X alloys were characterised using a combination of transmission electron microscopy, atom probe tomography and small angle X-ray scattering. Model…

In this work we study the stabilization of the orthorhombic phases in small Hf0.5Zr0.5O2 nanoparticles (average size ~ 7 nm) annealed under different oxygen partial pressures. Concentration of the oxygen vacancies, which is determined by…

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…

Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…

The formation of framework vacancies in Si- and Ge-based type-I clathrates is studied as function of filling the cages with K and Ba atoms using density-functional theory. Our analysis reveals the relevance of structural disorder, geometric…

We report that in unannealed LaAlO3/SrTiO3 (LAO/STO) heterostructures the critical thickness for the appearance of the two-dimensional electron gas can be less than 4 unit cell (uc), the interface is conducting even for STO substrates with…

Recent developments in the percolation theory of passivation have shown that chemical short-range order (SRO) affects the aqueous passivation behavior of alloys. However, there has been no systematic exploration to quantify these SRO…

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…