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Title: Impurity effects on adhesion at an interface between NiAl and Mo

Abstract

Fully self-consistent (LDA) density functional calculations have been performed to obtain the ideal adhesion energy and peak interfacial stress for rigid fracture of an [001] interface between NiAl and Mo with and without interfacial impurities. These calculations shed light on interfaces in NiAl-Mo eutectic composites in which [001] interfaces between NiAl (CsCl structure) and Mo (b.c.c.) are prominent. In all cases impurities reduce the adhesion energy, from 3.3 J/m{sup 2} for the clean interface to 2.4, 1.5, and 1.4 J/m{sup 2} for C, O, and S impurities, respectively. Interestingly, however, C increases (40.0 GPa), while O (26.0 GPa) and S (18.0 GPa) decrease the peak interfacial stress from that for the clean interface (37.0 GPa). The Harris functional was also tested, and it was found that the ordering of adhesion energies and peak interfacial stresses were the same as for the fully self-consistent results, but errors in the magnitudes were significant. Misfit dislocations play an important role and are estimated to reduce the adhesion energy of the clean interface by an amount of the order of 10%.

Authors:
; ;  [1];  [2]
  1. Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Materials Science and Engineering
  2. General Motors Research Labs., Warren, MI (United States). Dept. of Physics and Physical Chemistry
Publication Date:
OSTI Identifier:
684385
Resource Type:
Journal Article
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 47; Journal Issue: 11; Other Information: PBD: 8 Sep 1999
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ADHESION; NICKEL ALLOYS; ALUMINIUM ALLOYS; MOLYBDENUM; COMPOSITE MATERIALS; INTERFACES; IMPURITIES; QUANTUM MECHANICS; STRESSES; DISLOCATIONS

Citation Formats

Raynolds, J.E., Roddick, E.R., Srolovitz, D.J., and Smith, J.R. Impurity effects on adhesion at an interface between NiAl and Mo. United States: N. p., 1999. Web. doi:10.1016/S1359-6454(99)00155-X.
Raynolds, J.E., Roddick, E.R., Srolovitz, D.J., & Smith, J.R. Impurity effects on adhesion at an interface between NiAl and Mo. United States. doi:10.1016/S1359-6454(99)00155-X.
Raynolds, J.E., Roddick, E.R., Srolovitz, D.J., and Smith, J.R. Wed . "Impurity effects on adhesion at an interface between NiAl and Mo". United States. doi:10.1016/S1359-6454(99)00155-X.
@article{osti_684385,
title = {Impurity effects on adhesion at an interface between NiAl and Mo},
author = {Raynolds, J.E. and Roddick, E.R. and Srolovitz, D.J. and Smith, J.R.},
abstractNote = {Fully self-consistent (LDA) density functional calculations have been performed to obtain the ideal adhesion energy and peak interfacial stress for rigid fracture of an [001] interface between NiAl and Mo with and without interfacial impurities. These calculations shed light on interfaces in NiAl-Mo eutectic composites in which [001] interfaces between NiAl (CsCl structure) and Mo (b.c.c.) are prominent. In all cases impurities reduce the adhesion energy, from 3.3 J/m{sup 2} for the clean interface to 2.4, 1.5, and 1.4 J/m{sup 2} for C, O, and S impurities, respectively. Interestingly, however, C increases (40.0 GPa), while O (26.0 GPa) and S (18.0 GPa) decrease the peak interfacial stress from that for the clean interface (37.0 GPa). The Harris functional was also tested, and it was found that the ordering of adhesion energies and peak interfacial stresses were the same as for the fully self-consistent results, but errors in the magnitudes were significant. Misfit dislocations play an important role and are estimated to reduce the adhesion energy of the clean interface by an amount of the order of 10%.},
doi = {10.1016/S1359-6454(99)00155-X},
journal = {Acta Materialia},
number = 11,
volume = 47,
place = {United States},
year = {1999},
month = {9}
}