相关论文: Role of Alloying-Atom Size Factor and System Shape…
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…
Exchange interactions in {\alpha}- and {\gamma}-Fe are investigated within an ab-initio spin spiral approach. We have performed total energy calculations for different magnetic structures as a function of lattice distortions, related with…
This study is carried out using first principles density functional theory calculations within gpaw code. Atomic size effect is analyzed and investigated by doping either Li, Cs or both on Barium doped BiFeO$_3$ (BFO) which belongs to…
Molecular Dynamics (MD) simulations have been carried out to investigate the deformation behaviour of <110>/{111} body centered cubic (BCC) Fe nanowires under tensile and compressive loading. An embedded atom method (EAM) potential was used…
The generalized stacking fault (SFE) energy curves of pure gold (Au) and its binary alloys with transition metals are determined from density functional theory (DFT). Alloy elements Ag, Al, Cu, Ni, Ti, Zr, Zn, In, Ga, Sn, Mn, Cd, Sn, Ta and…
Complex morphologies and microstructures that emerge during materials growth and solidification are often determined by both equilibrium and kinetic properties of the interface and their crystalline anisotropies. However limited knowledge…
The microscopic center-of-mass (c.m.) correction energies for nuclei ranging from Oxygen to Calcium are systematically calculated by both spherical and axially deformed relativistic mean-field (RMF) models with the effective interaction…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
The interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries play an essential role in determining physical, chemical and mechanical properties of solid-solution alloys. Here we present…
It is of common knowledge that the direction of easy axis in the finite-size ferromagnetic sample is controlled by its shape. In the present paper we show that a similar phenomenon should be observed in the compensated antiferromagnets with…
The finite size dependent enhancement of pairing in mesoscopic Fermi systems is studied under the assumption that the BCS approach is valid and that the two body force is size independent. Different systems are investigated such as…
Crystal lattice deformations can be described microscopically by explicitly accounting for the position of atoms or macroscopically by continuum elasticity. In this work, we report on the description of continuous elastic fields derived…
We study finite size effects in superconducting metallic grains and determine the BCS order parameter and the low energy excitation spectrum in terms of size, and shape of the grain. Our approach combines the BCS self-consistency condition,…
We perform first principles calculations of the magnetocrystalline anisotropy energy (MAE) of the L1_{0}-like Fe_{x}Pt_{1-x} samples studied experimentally by Barmak and co-workers in [J. Appl. Phys. 98 (2005) 033904]. The variation of…
Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence the microstructure remains challenging. We develop a…
Fe-Co alloys with induced tetragonal strain are promising materials for rare-earth-free permanent magnets. However, as ultrathin-film studies have shown, tetragonal Fe-Co structures tend to a rapid relaxation toward a cubic structure as the…
Electronic structure calculations at macroscopic scales are employed to investigate the crucial role of a defect-core in the energetics of vacancies in aluminum. We find that vacancy core-energy is significantly influenced by the state of…
The possibility of solid solution formation in high entropy alloys (HEAs) has been calculated for alloys with four to seven elements, using a rule previously reported. Thirty elements were included: transition elements of the fourth, fifth…
Stacking fault energy (SFE) plays an important role in deformation mechanisms and mechanical properties of face-centered cubic (fcc) metals and alloys. In metastable fcc alloys, the SFEs determined from density functional theory (DFT)…
Iron-substitution in hexagonal YMnO3 causes isostructural intra-lattice changes exceeding those of the lattice cell, contrary to the effects of non-magnetic B-site dopants. Magnetization M(T) evidence antiferromagnetic (AFM) ordering of the…