Calculations of diffusion energies for defects in MgO crystals

E. A. Kotomin; P. W.M. Jacobs; N. E. Christensen; T. Brudevoll; M. M. Kuklja; A. I. Popov

doi:10.4028/www.scientific.net/DDF.143-147.1231

Calculations of diffusion energies for defects in MgO crystals

E. A. Kotomin
, P. W.M. Jacobs
, N. E. Christensen
, T. Brudevoll
, M. M. Kuklja
, A. I. Popov

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

Aarhus University
Western University
University of Latvia
CEA-CNRS

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

15 Atsauces (Scopus)

Kopsavilkums

This paper describes theoretical investigations into the mechanisms of diffusion of some charged and neutral atomic species in MgO and some electronic defects (F and F⁺ centres) in MgO, using ab initio, semi-empirical, and pair-potential techniques.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	1231-1236
Lapu skaits	6
Žurnāls	Defect and Diffusion Forum
Sējums	143-147
DOIs	https://doi.org/10.4028/www.scientific.net/DDF.143-147.1231
Publikācijas statuss	Publicēts - 1997

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title = "Calculations of diffusion energies for defects in MgO crystals",

abstract = "This paper describes theoretical investigations into the mechanisms of diffusion of some charged and neutral atomic species in MgO and some electronic defects (F and F+ centres) in MgO, using ab initio, semi-empirical, and pair-potential techniques.",

keywords = "Aggregation, Computer simulation, Defects, Diffusion, Magnesium oxide",

author = "Kotomin, \{E. A.\} and Jacobs, \{P. W.M.\} and Christensen, \{N. E.\} and T. Brudevoll and Kuklja, \{M. M.\} and Popov, \{A. I.\}",

year = "1997",

doi = "10.4028/www.scientific.net/DDF.143-147.1231",

language = "English",

volume = "143-147",

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journal = "Defect and Diffusion Forum",

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T1 - Calculations of diffusion energies for defects in MgO crystals

AU - Kotomin, E. A.

AU - Jacobs, P. W.M.

AU - Christensen, N. E.

AU - Brudevoll, T.

AU - Kuklja, M. M.

AU - Popov, A. I.

PY - 1997

Y1 - 1997

N2 - This paper describes theoretical investigations into the mechanisms of diffusion of some charged and neutral atomic species in MgO and some electronic defects (F and F+ centres) in MgO, using ab initio, semi-empirical, and pair-potential techniques.

AB - This paper describes theoretical investigations into the mechanisms of diffusion of some charged and neutral atomic species in MgO and some electronic defects (F and F+ centres) in MgO, using ab initio, semi-empirical, and pair-potential techniques.

KW - Aggregation

KW - Computer simulation

KW - Defects

KW - Diffusion

KW - Magnesium oxide

UR - https://www.scopus.com/pages/publications/0009454444

U2 - 10.4028/www.scientific.net/DDF.143-147.1231

DO - 10.4028/www.scientific.net/DDF.143-147.1231

M3 - Article

AN - SCOPUS:0009454444

SN - 1012-0386

VL - 143-147

SP - 1231

EP - 1236

JO - Defect and Diffusion Forum

JF - Defect and Diffusion Forum

ER -

Calculations of diffusion energies for defects in MgO crystals

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