Self-interstitials in V and Mo

Han, Seungwu; Zepeda-Ruiz, Luis A.; Ackland, Graeme; Car, Roberto; Srolovitz, David J.

doi:10.1103/physrevb.66.220101

Cited by 116 publications

(105 citation statements)

References 21 publications

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“…Their study concluded that diffusion on strained Cu is mediated by the formation and motion of a surface crowdion. The high mobility of crowdions has also been reported for several metals [37][38][39] . In the present investigation, we explore the dominant diffusion mechanisms on W(001) and W(110) surfaces with more precise first-principles calculations in order to reveal the electronic origin of the effects of an applied strain field on adatom motion.…”

Section: Model and Methodologymentioning

confidence: 81%

Biaxial strain effects on adatom surface diffusion on tungsten from first principles

Chen

Ghoniem

2013

Phys. Rev. B

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Using first-principles electronic structure calculations, the energy barriers for diffusion mechanisms of adatoms on the tungsten (W) (001) and (110) surfaces under externally-applied biaxial strain fields are determined. Adatoms move either by hopping on the surface or by an exchange process with a surface atom, which is found to be completed in one step (direct exchange), or via the formation of a surface crowdion (crowdion-mediated exchange). As a result of the compact atomic stacking, hopping is found to be the major diffusion mechanism on the W(110) surface, irrespective of the surface strain state. On the other hand, the main diffusion mechanism on the less compact W(001) surface is found to be a competition between direct exchange and crowdion-mediated exchange, depending on the magnitude of the surface biaxial strain. Results of the model reveal that, if surface crowdions form, they will be highly mobile and migrate anisotropically. A microscopic explanation is presented by analyzing the charge density associated with surface crowdions. A "mechanism diagram"for atomic surface diffusion on the W(001) indicates that the diffusion direction and its rate can both be modulated by an applied biaxial strain. Migration volumes for the three mechanisms are calculated, and the significance of the results to the understanding of surface evolution under plasma or other energetic ion bombardment is highlighted.

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Section: Model and Methodologymentioning

confidence: 81%

Biaxial strain effects on adatom surface diffusion on tungsten from first principles

Chen

Ghoniem

2013

Phys. Rev. B

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“…We use 251-atom and 6750-atom simulation cells for our DFT and MEAM calculations, respectively, to determine the formation and the migration energies of the vacancy, and the formation energies of six self-interstitial configurations. Table III lists our DFT and MEAM results, along with other published DFT, 58,59 MGPT, 9 and F-S 60 results. Vacancy formation energies from our MEAM potential and DFT calculations closely agree with the previous DFT results and are within the range of experimental values.…”

Section: Point Defectsmentioning

confidence: 99%

Ab initiobased empirical potential used to study the mechanical properties of molybdenum

Park

Fellinger

Lenosky³

et al. 2012

Phys. Rev. B

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Density-functional theory energies, forces, and elastic constants determine the parameterization of an empirical, modified embedded-atom method potential for molybdenum. The accuracy and transferability of the potential are verified by comparison to experimental and density-functional data for point defects, phonons, thermal expansion, surface and stacking fault energies, and ideal shear strength. Searching the energy landscape predicted by the potential using a genetic algorithm verifies that it reproduces not only the correct bcc ground state of molybdenum but also all low energy metastable phases. The potential is also applicable to the study of plastic deformation and used to compute energies, core structures, and Peierls stresses of screw and edge dislocations.

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“…Recent ab initio work [12,13] shows that at high densities the resistance to compression arises from a many-body effect (electronic kinetic energy) rather than a pairwise repulsion. Fitting compression data using the short range part of V (r ij ) typically leads to an overestimate of interstitial formation energies and volumes [14].…”

Section: Introductionmentioning

confidence: 99%

Development of an interatomic potential for phosphorus impurities in -iron

Ackland

Mendelev

Srolovitz

et al. 2004

J. Phys.: Condens. Matter

555

382

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We present the derivation of an interatomic potential for the iron phosphorus system based primarily on ab initio data. Transferrability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.

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Self-interstitials in V and Mo

Cited by 116 publications

References 21 publications

Biaxial strain effects on adatom surface diffusion on tungsten from first principles

Biaxial strain effects on adatom surface diffusion on tungsten from first principles

Ab initiobased empirical potential used to study the mechanical properties of molybdenum

Development of an interatomic potential for phosphorus impurities in -iron

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