740 research outputs found
Atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, Ta investigated with density functional theory
A density functional theory study of atomic defects and dopants in ternary
Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented.
Various defect formation energies of native point defects and of substitutional
atoms of other metal elements which are abundant in the steel as well, are
evaluated. The dependence thereof on the thermodynamic environment, i.e. the
chemical conditions of a growing Z-phase precipitate, is studied and different
growth scenarios are compared. The results obtained may help to relate results
of experimental atomic-scale analysis, by atom probe tomography or transmission
electron microscopy, to the theoretical modeling of the formation process of
the Z phase from binary transition metal nitrides
Rashba spin-orbit interaction in graphene armchair nanoribbons
We study graphene nanoribbons (GNRs) with armchair edges in the presence of
Rashba spin-orbit interaction (RSOI). We impose the boundary conditions on the
tight binding Hamiltonians for bulk graphene with RSOI by means of a sine
transform and study in detail the influence of RSOI on the spectra and the spin
polarization. We show that the spin polarization perpendicular to the GNR
changes sign when reversing the momentum along the GNR if the bands are coupled
by strong RSOI. Furthermore, we derive a linearized approximation to the RSOI
Hamiltonian and find that only the neighboring modes of an energy band have to
be taken into account in order to achieve a good approximation for the same
band. Due to their experimental availability and various proposals for
engineering appropriate RSOI, GNRs with armchair edges are a promising
candidate for possible spintronics applications.Comment: added journal reference, small updates, 9 pages, 8 figure
Compositional optimization of hard-magnetic phases with machine-learning models
Machine Learning (ML) plays an increasingly important role in the discovery
and design of new materials. In this paper, we demonstrate the potential of ML
for materials research using hard-magnetic phases as an illustrative case. We
build kernel-based ML models to predict optimal chemical compositions for new
permanent magnets, which are key components in many green-energy technologies.
The magnetic-property data used for training and testing the ML models are
obtained from a combinatorial high-throughput screening based on
density-functional theory calculations. Our straightforward choice of
describing the different configurations enables the subsequent use of the ML
models for compositional optimization and thereby the prediction of promising
substitutes of state-of-the-art magnetic materials like NdFeB with
similar intrinsic hard-magnetic properties but a lower amount of critical
rare-earth elements.Comment: 12 pages, 6 figure
Electrostatic treatment of charged interfaces in classical atomistic simulations
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for model systems of increasing complexity, both neutral and charged, and with either open or periodic boundary conditions. This allows to correctly interpret results of classical atomistic simulations which are directly affected by the appearance of these potentials. We demonstrate our approach at the example of a strontium titanite supercell containing an asymmetric tilt grain boundary. The formation energies of charged oxygen vacancies and the relaxed interface structure are calculated based on an interatomic rigid-ion potential, and the results are analyzed in consideration of the electrostatic effects
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