Related papers: Phase stability and defect studies of Mg-based Lav…
The vortex lattice in MgB2 is characterized by the presence of long-lived metastable states, which arise from cooling or heating across the equilibrium phase boundaries. A return to the equilibrium configuration can be achieved by inducing…
The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation…
We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
I consider a generic coarse-grained model suitable for the study of bulk self-assembly of liquid crystal (LC) macromolecules. The cases include LC dendrimers, gold nanoparticles modified by polymer chains with terminating LC groups and…
This paper presents a theoretical model for studying the dynamics of ordering in alloys which exhibit modulated phases. The model is different from the standard time-dependent Ginzburg-Landau description of the evolution of a non-conserved…
We investigate bulk thermodynamic and microscopic structural properties of amorphous solids in the framework of the phase-field crystal (PFC) model. These are metastable states with a non-uniform density distribution having no long-range…
We use molecular dynamics as a tool to understand the structure and phase transitions [Osman et. al. J. Phys. Chem. B 2000, 104, 4433; 2002, 106, 653] in alkylammonium micas. The consistent force field 91 is extended for accurate simulation…
The short-time stability of concentration profiles in coherent periodic multilayers consisting of two components with large miscibility gap is investigated by analysing stationary solutions of the Cahn-Hilliard diffusion equation. The…
Strengthening in age-hardenable alloys is mainly achieved through nano-scale precipitates whose formation paths from the atomic-scale, solute-enriched entities are rarely analyzed and understood in a directly-verifiable way. Here, we…
This study investigates the site occupancy preferences of Al in Ta(Fe$_{1-x}$Al$_x$)$_2$ Laves phases using first-principles calculations, covering Al concentrations from 0 to 50 at.\%. Al atoms exhibit a strong preference for $2a$ Wyckoff…
Cobalt-based alloys with {\gamma}/{\gamma}' microstructures have the potential to become the next generation of superalloys, but alloy compositions and processing steps must be optimized to improve coarsening, creep, and rafting behavior.…
We present a detailed derivation and thin interface analysis of a phase-field model that can accurately simulate microstructural pattern formation for low-speed directional solidification of a dilute binary alloy. This advance with respect…
Prediction of solute clustering kinetics in aged multicomponent alloys requires a quantitative understanding of complex vacancy-cluster interactions across multiple scales. Here, we develop an integrated computational framework combining…
Phase diagram of vortex states of high-$T_{\rm c}$ superconductors with {\it sparse and weak} columnar defects is obtained by large-scale Monte Carlo simulations of the three-dimensional anisotropic, frustrated XY model. The Bragg-Bose…
Large amplitude Alfv\'en waves tend to be unstable to parametric instabilities which result in a decay process of the initial wave into different daughter waves depending upon the amplitude of the fluctuations and the plasma beta. The…
We review some aspects of current knowledge regarding the decay of metastable phases in many-particle systems. In particular we emphasize recent theoretical and computational developments and numerical results regarding homogeneous…
We demonstrate the development of a series of refractory high-entropy alloys containing aluminum AlRHEAs in the ordered BCC-B2 phase by varying the aluminum content within 10 to 25 atomic percent, with the goal of high strength and good…
A mesoscopic model of a diblock copolymer is used to study the stability of a uniform lamellar phase under a reciprocating shear flow. Approximate viscosity contrast between the microphases is allowed through a linear dependence of the…
Solute segregation at low-angle grain boundaries (LAGBs) critically affects the microstructure and mechanical properties of magnesium (Mg) alloys. In modern alloys containing multiple substitutional elements, understanding solute-solute…