INVESTIGADORES
FURLONG Octavio Javier
artículos
Título:
SHEAR PROPERTIES OF POTASSIUM CHOLRIDE FILMS ON IRON USING DENSITY FUNCTIONAL THEORY
Autor/es:
MICHAEL GARVEY; OCTAVIO JAVIER FURLONG; MICHAEL WEINERT; WILFRED T. TYSOE
Revista:
JOURNAL OF PHYSICS CONDENSED MATTER
Editorial:
IOP PUBLISHING LTD
Referencias:
Año: 2011 vol. 23 p. 2650031 - 2650037
ISSN:
0953-8984
Resumen:
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 (S0) along the <10>(79.8 MPa) and <11>(70.3 MPa) directions are in excellent agreement with the experimentally measured value of 65 ± 5 MPa.
