Shear properties of potassium chloride films on iron obtained using density functional theory

Michael Garvey; Octavio J Furlong; M Weinert; W T Tysoe

doi:10.1088/0953-8984/23/26/265003

Shear properties of potassium chloride films on iron obtained using density functional theory

J Phys Condens Matter. 2011 Jul 6;23(26):265003. doi: 10.1088/0953-8984/23/26/265003. Epub 2011 Jun 6.

Authors

Michael Garvey¹, Octavio J Furlong, M Weinert, W T Tysoe

Affiliation

¹ Department of Chemistry and Biochemistry, and Laboratory for Surface Studies, University of Wisconsin-Milwaukee, Milwaukee, WI 53211, USA.

PMID: 21642751
DOI: 10.1088/0953-8984/23/26/265003

Abstract

Density functional theory is used to calculate the shear strength of a thin KCl film grown epitaxially on an Fe(100) substrate. It is first demonstrated that the calculations accurately reproduce the experimental values of the shear moduli of bulk KCl. The method is then extended to calculating the shear properties of a three-layer slab of KCl on an Fe(100) substrate, where shear is found to take place at the KCl-Fe(100) interface and the KCl essentially moves as a rigid body. The resulting calculated values of the shear strength at zero pressure along the [linear span]10[linear span] (79.8 MPa) and [linear span]11[linear span] (70.3 MPa) directions are in excellent agreement with the experimentally measured value of 65 ± 5 MPa.

Publication types

Research Support, U.S. Gov't, Non-P.H.S.