Related papers: Interactions between Coherent Twin Boundaries and …
We extend the solid-state nudged elastic band method to handle a non-conserved order parameter - in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
The common phase diagrams of superconducting iron pnictides show interesting material specificities in the structural and magnetic phase transitions. In some cases the two transitions are separate and second order, while in others they…
We examine the relevance of magneto-elastic coupling to describe the complex magnetic and structural behaviour of the different classes of the iron superconductors. We model the system as a two-dimensional metal whose magnetic excitations…
Molecular static simulations of 190 symmetric tilt grain boundaries in HCP metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results…
Single particle states in a chain with quasiperiodic potential show a metal-insulator transition upon the change of the potential strength. We consider two particles with local interaction in the single particle insulating regime. The two…
We investigate the topology of the spin-polarized charge density in bcc and fcc iron. While the total spin-density is found to possess the topology of the non-magnetic prototypical structures, in some cases the spin-polarized densities are…
Owing to the interaction between the layers, the twisted bilayer two-dimensional materials exhibit numerous unique optical and electronic properties different from the monolayer counterpart, and have attracted tremendous interests in…
We investigate the impact of spin anisotropic interactions, promoted by spin-orbit coupling, on the magnetic phase diagram of the iron-based superconductors. Three distinct magnetic phases with Bragg peaks at $(\pi,0)$ and $(0,\pi)$ are…
Coherent elastic strain is an important but often neglected contribution to phase-separation thermodynamics in alloy systems where decomposed phases have appreciable lattice mismatch. We develop a thermodynamic framework that incorporates…
Deformation twinning significantly influences the microstructure, texture, and mechanical properties of metals, necessitating comprehensive studies of twin formation and interactions. While experimental methods excel at analyzing individual…
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanical properties. Certain groups of solid phases, such as the…
Exact calculations of collective excitations and charge/spin (pseudo)gaps in an ensemble of bipartite and nonbipartite clusters yield level crossing degeneracies, spin-charge separation, condensation and recombination of electron charge and…
Two-band superconductivity has become an important topic over the last ten years. Extensive experimental and theoretical studies started with MgB2 and are now focused on the iron-based and other new superconductors. In this review, I…
We study the T-{\mu} phase diagram of anisotropic media, created in heavy-ion collisions (HIC). Such a statement of the problem is due to several indications that this media is anisotropic just after HIC. To study T-{\mu} phase diagram we…
The earlier-developed master equation approach and kinetic cluster methods are applied to study kinetics of L1_0 type orderings in alloys, including the formation of twinned structures characteristic of cubic-tetragonal-type phase…
We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures…
Twinning is an important deformation mode of hexagonal close-packed metals. The crystallographic theory is based on the 150-years old concept of simple shear. The habit plane of the twin is the shear plane, it is invariant. Here we present…
We characterize, by means of large-scale fermion quantum Monte Carlo simulations, metallic and deconfined quantum phase transitions in a bilayer honeycomb model in terms of their quantum critical and finite-temperature properties.The model…
In three-band BCS superconductors with repulsive interband interactions, frustration between the bands can lead to an inherently complex gap function, arising out of a phase difference between the bands in the range 0 and {\pi}. Since the…