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.
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Acknowledgments
T. H. and D. J. S. gratefully acknowledge the support of the Air Force Office of Scientific Research, Grant AFOSR-90-0112, under whose auspices this work was performed. The authors wish to thank the excellent support and service of the San Diego Supercomputer Center and the Wright-Patterson Air Force Base Supercomputer Center.
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Hong, T., Smith, J.R. & Srolovitz, D.J. First principles study of interfacial adhesion: The Mo/MoSi2 Interface With and Without Impurities. MRS Online Proceedings Library 314, 3–14 (1993). https://doi.org/10.1557/PROC-314-3
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DOI: https://doi.org/10.1557/PROC-314-3