Atomistic Simulation of Defect Structures and Ion Transport in α-Fe2O3 and α-Cr2O3期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Atomistic Simulation of Defect Structures and Ion Transport in α-Fe₂O₃ and α-Cr₂O₃

Authors:	C. RICHARD A. CATLOW JOHN CORISH JOHN HENNESSY WILLIAM C. MACKRODT

Affiliation:	Department of Chemistry, University of Keele, Staffordshire ST5 5BG, England;Department of Chemistry, Trinity College, Dublin 2, Ireland;Imperial Chemical Industries plc, New Science Group, The Heath, Runcorn, Cheshire WA7 4QE, England

Abstract:	Computer-modelling techniques are applied to the calculation of defect formation and migration energies in α-Fe₂O₃ and α-Cr₂O₃: both electronic and lattice defects are considered. The results are used to predict Arrhenius energies for cation and anion migration in different composition and temperature regimes and show reasonable agreement with experimental data where these are available.

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