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

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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 ... continued below

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7 p.

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Chen, S.P.; Yan, M.; Grimes, R.W.; Vyas, S. & Gale, J.D. July 1, 1995.

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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.

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7 p.

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OSTI as DE95015331

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  • 97. American Ceramic Society (ACS) annual meeting and exposition, Cincinnati, OH (United States), 1-4 May 1995

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  • Other: DE95015331
  • Report No.: LA-UR--95-1650
  • Report No.: CONF-9505249--3
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 93980
  • Archival Resource Key: ark:/67531/metadc794194

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  • July 1, 1995

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  • Dec. 19, 2015, 7:14 p.m.

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  • Feb. 25, 2016, 2:27 p.m.

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Chen, S.P.; Yan, M.; Grimes, R.W.; Vyas, S. & Gale, J.D. Defects and metastable structures of MgAl{sub 2}O{sub 4}, article, July 1, 1995; New Mexico. (digital.library.unt.edu/ark:/67531/metadc794194/: accessed April 26, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.