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Volumn 251, Issue 1, 2014, Pages 97-129

Perspectives on point defect thermodynamics

Author keywords

CALPHAD; Defects; Vacancies

Indexed keywords

DEFECTS; FREE ENERGY; POINT DEFECTS; VACANCIES;

EID: 84892468430     PISSN: 03701972     EISSN: 15213951     Source Type: Journal    
DOI: 10.1002/pssb.201350155     Document Type: Article
Times cited : (72)

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    • Calculations have been performed using the projector augmented-wave method as implemented in the VASP code . For the exchange-correlation functional the generalized gradient approximation (GGA, PBE) was used. For the energy vs. volume curves the energy cutoff for the plane waves was set to 250eV and the Brillouin zone integration was performed using the Monkhorst-Pack scheme with k-point meshes of [20×20×20], 10×10×10], 7×7×7], and [5×5×5], respectively. To determine the difference in vacancy formation energy at constant volume and zero pressure an energy cutoff of 350eV was used and k-point meshes of [33×33×33], 17×17×17], 11×11×11], and [9×9×9], respectively.
    • Calculations have been performed using the projector augmented-wave method as implemented in the VASP code . For the exchange-correlation functional the generalized gradient approximation (GGA, PBE) was used. For the energy vs. volume curves the energy cutoff for the plane waves was set to 250eV and the Brillouin zone integration was performed using the Monkhorst-Pack scheme with k-point meshes of [20×20×20], [10×10×10], [7×7×7], and [5×5×5], respectively. To determine the difference in vacancy formation energy at constant volume and zero pressure an energy cutoff of 350eV was used and k-point meshes of [33×33×33], [17×17×17], [11×11×11], and [9×9×9], respectively.
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    • Generalized gradient approximation projector augmented wave pseudopotentials as implemented in VASP were used with collinear spin polarization. All structures are fully relaxed. Structures are deemed converged when the magnitude of the largest atomic force is 20meV/Å or less, and the largest stress component is less than 1kbar. With these convergence settings energy changes between the last ionic iterations are a few mueV/atom only. Reciprocal space integrations were carried out with 600 uniformly spaced Monkhorst-Pack points.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.