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Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys

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0 Published in 2018 at "Computational Materials Science"

DOI: 10.1016/j.commatsci.2018.02.011

Abstract: Abstract Using molecular dynamics simulations, we elucidate the effect of atomic structure on vacancy clustering in ordered (L10) and random NiFe. Based on our simulations, we predict the vacancy evolution to be in complete contrast… read more here.

Keywords: vacancy; vacancy clustering; defect energetics; atomic order ... See more keywords

Defect energetics for diffusion in CrMnFeCoNi high-entropy alloy from first-principles calculations

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0 Published in 2019 at "Computational Materials Science"

DOI: 10.1016/j.commatsci.2019.109163

Abstract: Abstract We investigated the bulk properties and formation, in addition to the migration energies of vacancies in CrMnFeCoNi using first-principles calculations based on the special quasi-random structure (SQS) approach. The ferromagnetic state of this material… read more here.

Keywords: principles calculations; defect energetics; first principles; energy ... See more keywords

Convergence of Defect Energetics Calculations

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0 Published in 2020 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.0c06445

Abstract: Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basic needs for reliable calculations, we consider… read more here.

Keywords: convergence respect; defect energetics; energetics calculations; spectroscopy ... See more keywords

Structure, stability and defect energetics of interfaces formed between conventional and transformed phases in Cu–Nb layered nanocomposite

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0 Published in 2023 at "Physica Scripta"

DOI: 10.1088/1402-4896/acd5b3

Abstract: Layered nanocomposite material having fcc-bcc interface with Kurdjumov-Sachs interface orientation relation has shown great potential as radiation resistant structural material for future fusion energy reactors. The superior radiation resistant properties of this material are attributed… read more here.

Keywords: bcc interface; bcc; material; defect energetics ... See more keywords

Surface doping of ZnO nanowires with Bi: Density-functional supercell calculations of defect energetics

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0 Published in 2019 at "Physical Review B"

DOI: 10.1103/physrevb.99.045412

Abstract: Defect calculations using the density and hybrid functionals in combination with the supercell approach are employed to characterize the electrical properties of a number of ZnO nanowires of various thicknesses doped with Bi atoms occupying… read more here.

Keywords: doping zno; substitution sites; defect energetics; surface doping ... See more keywords