ﻻ يوجد ملخص باللغة العربية
We determine from first-principles the Curie temperature Tc for bulk Co in the hcp, fcc, bcc, and tetragonalized bct phases, for FeCo alloys, and for bcc and bct Fe. For bcc-Co, Tc=1420 K is predicted. This would be the highest Curie temperature among the Co phases, suggesting that bcc-Co/MgO/bcc-Co tunnel junctions offer high magnetoresistance ratios even at room temperature. The Curie temperatures are calculated by mapping ab initio results to a Heisenberg model, which is solved by a Monte Carlo method.
Whereas exceptional mechanical and radiation performances have been found in the emergent medium- and high-entropy alloys (MEAs and HEAs), the importance of their complex atomic environment, reflecting diversity in atomic size and chemistry, to defec
We use DFT to compute core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[bar{1}bar{1}1](1bar{1}0)$ edge, and $a_0/2[111](1bar{1}0)$ $71^{circ}$ mixed dislocations in bcc Fe. The calculations use flexible boundary conditions (FBC),
Knowledge on structures and energetics of nanovoids is fundamental to understand defect evolution in metals. Yet there remain no reliable methods able to determine essential structural details or to provide accurate assessment of energetics for gener
By means of first principles calculations we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the $3d$ orbitals of $E_g$ and $T_{
Many structural transformations involve a group-nonsubgroup relationship between the initial and transformed phases, and hence are beyond the purview of conventional Landau theory. We utilize a systematic and robust methodology to describe such recon