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Title: Defects and metastable structures of MgAl{sub 2}O{sub 4}

Abstract

This paper presents calculated properties of normal and inverse spinel structures of MgAl{sub 2}O{sub 4} and of point defects in the spinel structure. These results provide information for further study of possible metastable states. Calculated properties of ``amorphous`` structure are also presented. Atomistic simulations show that in MgAl{sub 2}O{sub 4} spinel structure, the exchange of an Mg{sup 2+} ion with an Al{sup 3+} ion has the lowest energy increase, 0. 92eV/atom. The Schottky defect increases the energy by 3.71 eV/atom. Frenkel defects are difficult to form, increasing the energy at least 4.59eV/atom for the Mg{sup 2+} Frenkel defect. Proposed rock salt structure of MgAl{sub 2}O{sub 4} has smaller volume and larger Young modulus, and the amorphosu state has larger volume and smaller Young modulus than the MgAl{sub 2}O{sub 4} spinel.

Authors:
;  [1]; ;  [2];  [3]
  1. Los Alamos National Lab., NM (United States)
  2. The Royal Institution of Great Britain, London (United Kingdom)
  3. Imperial Coll., London (United Kindgom). Dept. of Chemistry
Publication Date:
Research Org.:
Los Alamos National Lab., NM (United States)
Sponsoring Org.:
USDOE, Washington, DC (United States)
OSTI Identifier:
93980
Report Number(s):
LA-UR-95-1650; CONF-9505249-3
ON: DE95015331
DOE Contract Number:  
W-7405-ENG-36
Resource Type:
Conference
Resource Relation:
Conference: 97. American Ceramic Society (ACS) annual meeting and exposition, Cincinnati, OH (United States), 1-4 May 1995; Other Information: PBD: [1995]
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; SPINELS; PHYSICAL PROPERTIES; MAGNESIUM COMPOUNDS; ALUMINATES; CRYSTAL DEFECTS; METASTABLE STATES; AMORPHOUS STATE; CRYSTAL STRUCTURE

Citation Formats

Chen, S P, Yan, M, Grimes, R W, Vyas, S, and Gale, J D. Defects and metastable structures of MgAl{sub 2}O{sub 4}. United States: N. p., 1995. Web.
Chen, S P, Yan, M, Grimes, R W, Vyas, S, & Gale, J D. Defects and metastable structures of MgAl{sub 2}O{sub 4}. United States.
Chen, S P, Yan, M, Grimes, R W, Vyas, S, and Gale, J D. Sat . "Defects and metastable structures of MgAl{sub 2}O{sub 4}". United States. https://www.osti.gov/servlets/purl/93980.
@article{osti_93980,
title = {Defects and metastable structures of MgAl{sub 2}O{sub 4}},
author = {Chen, S P and Yan, M and Grimes, R W and Vyas, S and Gale, J D},
abstractNote = {This paper presents calculated properties of normal and inverse spinel structures of MgAl{sub 2}O{sub 4} and of point defects in the spinel structure. These results provide information for further study of possible metastable states. Calculated properties of ``amorphous`` structure are also presented. Atomistic simulations show that in MgAl{sub 2}O{sub 4} spinel structure, the exchange of an Mg{sup 2+} ion with an Al{sup 3+} ion has the lowest energy increase, 0. 92eV/atom. The Schottky defect increases the energy by 3.71 eV/atom. Frenkel defects are difficult to form, increasing the energy at least 4.59eV/atom for the Mg{sup 2+} Frenkel defect. Proposed rock salt structure of MgAl{sub 2}O{sub 4} has smaller volume and larger Young modulus, and the amorphosu state has larger volume and smaller Young modulus than the MgAl{sub 2}O{sub 4} spinel.},
doi = {},
url = {https://www.osti.gov/biblio/93980}, journal = {},
number = ,
volume = ,
place = {United States},
year = {1995},
month = {7}
}

Conference:
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