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Register a new userTransmutation elements Re/Ta effect on vacancy formation and dissociation behavior in W
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Transmutation elements are the essential products in plasma facing materials tungsten, and have further effects on point defects evolution resulted by radiation. Here, transmutation elements Re and Ta atoms have been selected to assess the effects on property of vacancy and vacancy cluster in W material via first-principles calculations. The formation energy indicates mono-vacancy is more likely to form in W-Re system than pure W and W-Ta system. Both Re and Ta have reduced the diffusion barrier energy in the mono-vacancy migration. The calculation presents that vacancy cluster prefers to grow up by combining another vacancy cluster relative to a single mono-vacancy. Re is favorable to the nucleation and growth of vacancies clusters, while Ta has a suppressive effect on the aggregation of small vacancy cluster. The emphasis analysis is obtained according the volumetric dependent strain. Vacancy dissociation calculations show that the dissociation of vacancy clusters is easier to begin with a single vacancy dissociation process.
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Alloying elements play an important role in the design of plasma facing materials with good comprehensive properties. Based on first-principles calculations, the stability of alloying element W and its interaction with vacancy defects in Ta-W alloys are studied. The results show that W tends to distribute dispersedly in Ta lattice, and is not likely to form precipitation even with the coexistence of vacancy. The aggregation behaviors of W and vacancy can be affected by their concentration competition. The increase of W atoms has a negative effect on the vacancy clustering, as well as delays the vacancy nucleation process, which is favorable to the recovery of point defects. Our results are in consistent with the defect evolution observed in irradiation experiments in Ta-W alloys. Our calculations suggest that Ta is a potential repairing element that can be doped into Ta-based materials to improve their radiation resistance.
Generating pure spin currents via the spin Hall effect in heavy metals has been an active topic of research in the last decade. In order to reduce the energy required to efficiently switch neighbouring ferromagnetic layers for applications, one should not only increase the charge- to-spin conversion efficiency but also decrease the longitudinal resistivity of the heavy metal. In this work, we investigate the spin Hall conductivity in W_{1-x}Ta_{x} / CoFeB / MgO (x = 0 - 0.2) using spin torque ferromagnetic resonance measurements. Alloying W with Ta leads to a factor of two change in both the damping-like effective spin Hall angle (from - 0.15 to - 0.3) and longitudinal resistivity (60 - 120 {mu}W cm). At 11% Ta concentration, a remarkably high spin Hall angle value of - 0.3 is achieved with a low longitudinal resistivity 100 {mu}W cm, which could lead to a very low power consumption for this W-based alloy. This work demonstrates sputter-deposited W-Ta alloys could be a promising material for power-efficient spin current generation.
In a joint theoretical and experimental investigation we show that a series of transition metals with strained body-centered cubic lattice ---W, Ta, Nb, and Mo--- host surface states that are topologically protected by mirror symmetry. Our finding extends the class of topologically nontrivial systems by topological crystalline transition metals. The investigation is based on independent calculations of the electronic structures and of topological invariants, the results of which agree with established properties of the Dirac-type surface state in W(110). To further support our prediction, we investigate both experimentally by spin-resolved inverse photoemission and theoretically an unoccupied topologically nontrivial surface state in Ta(110).
Symmetry considerations are used in presenting a model of the electronic structure and the associated dynamics of the nitrogen-vacancy center in diamond. The model accounts for the occurrence of optically induced spin polarization, for the change of emission level with spin polarization and for new measurements of transient emission. The rate constants given are in variance to those reported previously.
Oxygen vacancy formation energy is an important quantity for enabling fast oxygen diffusion and oxygen catalysis in technologies like solid oxide fuel cells. Both previous literature in various systems and our calculations in LaMnO3, La0.75Sr0.25MnO3, LaFeO3, and La0.75Sr0.25FeO3, show mixed results for the direction and magnitude of the change in vacancy formation energy with strain. This paper develops a model to make sense of the different trend shapes in vacancy formation energy versus strain. We model strain effects using a set of consistent ab initio calculations, and demonstrate that our calculated results may be simply explained in terms of vacancy formation volume and changes in elastic constants between the bulk and defected states. A positive vacancy formation volume contributes to decreased vacancy formation energy under tensile strain, and an increase in elastic constants contributes to increases in vacancy formation energy with compressive and tensile strains, and vice versa. The vacancy formation volume dominates the linear portion of the vacancy formation energy strain response, while its curvature is governed by the vacancy-induced change in elastic constants. We show results sensitive to B-site cation, A-site doping, tilt system, and vacancy placement, which contributions may be averaged under thermally averaged conditions. In general, vacancy formation energies for most systems calculated here decreased with tensile strain, with about a 30-100 meV/% strain decrease with biaxial strain for those systems which showed a decrease in vacancy formation energy. Experimental verification is necessary to confirm the model outside of calculation.
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