First principles study of interfacial adhesion: The Mo/MoSi2 interface with and without impurities

T. Hong; J. R. Smith; D. J. Srolovitz

doi:10.1557/proc-314-3

First principles study of interfacial adhesion: The Mo/MoSi₂ interface with and without impurities

Research output: Chapters, Conference Papers, Creative and Literary Works › RGC 32 - Refereed conference paper (with host publication) › peer-review

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.

Original language	English
Title of host publication	Symposium R – Joining and Adhesion of Advanced Inorganic Materials
Publisher	Cambridge University Press
Pages	3-14
Volume	314
ISBN (Print)	155899212
DOIs	https://doi.org/10.1557/proc-314-3
Publication status	Published - Apr 1993
Externally published	Yes
Event	1993 MRS Spring Meeting - San Francisco, United States Duration: 12 Apr 1993 → 16 Apr 1993 https://www.mrs.org/spring1993

Publication series

Name	Materials Research Society Symposium Proceedings
Volume	314
ISSN (Electronic)	0272-9172

Conference

Conference	1993 MRS Spring Meeting
Place	United States
City	San Francisco
Period	12/04/93 → 16/04/93
Internet address	https://www.mrs.org/spring1993

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@inproceedings{e436ba17cfd54199904c2e90884019d6,

title = "First principles study of interfacial adhesion: The Mo/MoSi2 interface with and without impurities",

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.",

author = "T. Hong and Smith, {J. R.} and Srolovitz, {D. J.}",

year = "1993",

month = apr,

doi = "10.1557/proc-314-3",

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publisher = "Cambridge University Press",

pages = "3--14",

booktitle = "Symposium R – Joining and Adhesion of Advanced Inorganic Materials",

address = "United Kingdom",

note = "1993 MRS Spring Meeting ; Conference date: 12-04-1993 Through 16-04-1993",

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Hong, T, Smith, JR & Srolovitz, DJ 1993, First principles study of interfacial adhesion: The Mo/MoSi₂ interface with and without impurities. in Symposium R – Joining and Adhesion of Advanced Inorganic Materials. vol. 314, Materials Research Society Symposium Proceedings, vol. 314, Cambridge University Press, pp. 3-14, 1993 MRS Spring Meeting, San Francisco, California, United States, 12/04/93. https://doi.org/10.1557/proc-314-3

First principles study of interfacial adhesion: The Mo/MoSi₂ interface with and without impurities. / Hong, T.; Smith, J. R.; Srolovitz, D. J.
Symposium R – Joining and Adhesion of Advanced Inorganic Materials. Vol. 314 Cambridge University Press, 1993. p. 3-14 (Materials Research Society Symposium Proceedings; Vol. 314).

Research output: Chapters, Conference Papers, Creative and Literary Works › RGC 32 - Refereed conference paper (with host publication) › peer-review

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N2 - 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.

AB - 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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