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First principles study of interfacial adhesion: The Mo/MoSi2 Interface With and Without Impurities

Published online by Cambridge University Press:  15 February 2011

T. Hong ,
J. R. Smith  and
D. J. Srolovitz
T. Hong
Affiliation:
Department of Materials Science and Eng., University of Michigan, Ann Arbor, MI 48109
J. R. Smith
Affiliation:
Physics Departments, General Motors Research and Development Center, Warren, MI 48090
D. J. Srolovitz
Affiliation:
Department of Materials Science and Eng., University of Michigan, Ann Arbor, MI 48109
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Abstract

Adhesive properties of the Mo(001)//MoSi2 (001) heterophase interface with and without C, O, B, S, and Nb impurities are calculated using a first principles local density functional approach. The adhesive energy and interfacial strength of the impurity-free interface are 10% to 15% smaller than the respective values for cleavage along the (001) planes of Mo and MoSi2. All of the impurities were found to decrease the Mo//MoSi2 adhesive energy. The substitutional impurities S and Nb decrease the interfacial strength, while the interstitial impurities C, O, and B increase it. All of the impurities increase the interfacial spacing in proportion to their covalent radii. The impurity effects on adhesion may be described in terms of competing bonding and strain effects.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 314: Symposium R – Joining and Adhesion of Advanced Inorganic Materials , 1993 , 3
Copyright
Copyright © Materials Research Society 1993

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