Related papers: Lattice relaxations in disordered Fe-based materia…
Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque.…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
We have formulated a relaxation mechanism for ferrites and ferromagnetic metals whereby the coupling between the magnetic motion and lattice is based purely on continuum arguments concerning magnetostriction. This theoretical approach…
We investigate the relaxation process of ferromagnetic domains in 2D subjected to the influence of both, static disorder of variable strength and weak interactions. The domains are represented by a two species bosonic mixture of $^{87}$Rb…
Ferromagnetism in certain B2 ordered alloys such as Fe$_{60}$Al$_{40}$ can be switched on, and tuned, via antisite disordering of the atomic arrangement. The disordering is accompanied by a $\sim$1 % increase in the lattice parameter. Here…
Disorder-free localization (DFL) has been established as a mechanism of strong ergodicity breaking in $1+1$D lattice gauge theories (LGTs) with dynamical matter for quenches starting in homogeneous initial states that span an extensive…
Proposed as blanket structural materials for fusion power reactors, reduced activation ferritic/martensitic (RAFM) steel undergoes volume expanding and contracting in a cyclic mode under service environment. Particularly, being subjected to…
Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr periodically located at the edges of the bcc Fe$_\alpha$ cell. We show that structural…
Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…
In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…
Zn induced liquid metal embrittlement (LME) is a major concern in particular for advanced high strength steels, which often contain a significant amount of austenite compared to established steel grades. Using density functional theory…
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states.…
Using density functional calculations we have investigated the local spin moment formation and lattice deformation in graphene when an isolated vacancy is created. We predict two competing equilibrium structures: a ground state planar…
We study the energy relaxation process in one-dimensional (1D) lattices with next-nearest-neighbor (NNN) couplings. This relaxation is produced by adding damping (absorbing conditions) to the boundary (free-end) of the lattice. Compared to…
Reduced activation ferritic/martensitic (RAFM) steels are structural materials with potential application in Generation-IV fission and fusion reactors. We use density-functional theory to scrutinize the micro-mechanical properties of the…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
The homogenized harmonic balance finite element (FE) method enables efficient nonlinear eddy-current simulations of 3-D devices with lamination stacks by combining the harmonic balance method with a frequency-domain-based homogenization…
We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…
We analyze the impact of the lattice geometry on the thermodynamic transition to magnetically ordered phases in strongly interacting electron systems for various Bravais lattices in three and four dimensions, including both local and…