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First-Principles Investigation of Structural, Elastic and Electronic Properties of Lanthanide Titanate Oxides Ln2TiO5

Published online by Cambridge University Press:  17 March 2011

Hui Niu ,
Huiyang Gou ,
Rodney C. Ewing  and
Jie Lian
Hui Niu
Affiliation:
Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180
Huiyang Gou
Affiliation:
Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180
Rodney C. Ewing
Affiliation:
Department of Geological Sciences, University of Michigan, Ann Arbor, MI 48105
Jie Lian
Affiliation:
Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY 12180
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Abstract

Systematic first-principles calculations based on density functional theory were performed on a wide range of Ln2TiO5 compositions (Ln = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy and Y) in order to understand the correlation between structural, elastic and electronic properties. A complete set of elastic parameters including elastic constants, Hill’s bulk moduli, shear moduli, Young’s moduli and Poisson’s ratio, were calculated. All Ln2TiO5 are ductile in nature, and analysis of densities of states and charge densities suggests that the oxide bonds are highly ionic.

Keywords

simulationlanthanideelastic properties

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Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1298: Symposium Q/R/T – Advanced Materials for Applications in Extreme Environments , 2011 , mrsf10-1298-q09-06
Copyright
Copyright © Materials Research Society 2011

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