Related papers: Short-Range-Order for fcc-based binary alloys Revi…
We employ a machine-learning force field, trained by a neural network (NN) with bispectrum coefficients as descriptors, to investigate the short-range order (SRO) influences on the BCC NbMoTaW alloy strengthening mechanism. The NN…
We present a thorough theoretical study of ordering phenomena in nitride ternary alloys GaInN, AlInN, and AlGaN. Using the Monte Carlo approach and energetics based on the Keating model we analyze the influence of various factors on…
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…
Thermomechanical processing alters the microstructure of metallic alloys through coupled plastic deformation and thermal exposure, with dislocation motion driving plasticity and microstructural evolution. Our previous work (Islam et al.,…
Order-disorder transformations hold an essential place in chemically complex high-entropy ferritic-steels (HEFSs) due to their critical technological application. The chemical inhomogeneity arising from mixing of multi-principal elements of…
In high-entropy alloys (HEAs), the local chemical fluctuations from disordered solute solution state into segregation, precipitation and ordering configurations are complex due to the large number of elements. In this work, the cluster…
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…
Amorphous solids such as glass are ubiquitous in our daily life and have found broad applications ranging from window glass and solar cells to telecommunications and transformer cores. However, due to the lack of long-range order, the…
The coupling of strength to short-range order (SRO) in the CrCoNi medium entropy alloy remains actively investigated, with conflicting reports supporting and opposing SRO-induced strengthening continuing to emerge. A direct observation of…
Hydrogen embrittlement (HE) in austenitic stainless steels is advanced by hydrogen enhanced localized plasticity (HELP), typically accompanied by a transition from homogeneous to localized slip. Short-range order (SRO) in face-centered…
The equilibrium vacancy concentration in multi-principal element alloys remains a controversial and nontrivial subject, primarily because of chemical complexity and chemical short-range order (CSRO). Here we derive an exact expression that…
Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to provide…
Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…
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…
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…
Inspired by nature, we investigate the short-range order effect on the physical properties of amorphous materials. Amorphous Al2O3 thin films exhibit a higher proportion of their 4-coordinated Al sites close to the surface, causing…
Distribution of Cr atoms in Fe_{100-x}Cr_x alloys with x \le 25 within the first two coordination shells, 1NN-2NN, around probe 57Fe atoms was studied by means of the M\"ossbauer Spectroscopy. Clear evidence was found that the distribution…
The effect of chemical short-range order (CSRO) on primary radiation damage in MoNbTaVW high-entropy alloys is investigated using hybrid Monte Carlo/molecular dynamics simulations with a machine-learned potential. We show that CSRO enhances…
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…
The phase diagram and sound velocities of the Fe-Si binary alloy, crucial for understanding the Earth's core, are determined at inner core boundary pressure with \textit{ab-initio} accuracy through deep-learning-aided hybrid Monte Carlo…