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Title: First principles calculations for metal/ceramic interfaces

Abstract

The authors discuss the recent first principles calculations of the properties of interfaces between metals and oxides. This type of calculation is parameter-free, and exploits the density functional theory in the local density approximation to obtain the electronic structure of the system. At the same time the equilibrium atomic structure is ought, which minimizes the excess energy of the interface. Up to now calculations of this type have been made for a few model interfaces which are atomically coherent, that is with commensurate lattices. Examples are Ag/MgO and Nb/Al{sub 2}O{sub 3}. In these cases it has been possible to predict the structures observed by high resolution electron microscopy. The calculations are actually made in a supercell geometry, in which there are particular, the interfaces between the nanolayers do not interfere much with each other. An important role of such calculations is to develop intuition about the nature of the bonding, including the effects of charge transfer, which was formerly only been described in an empirical way. It may then be possible to build atomistic models of the metal/ceramic interaction which have a sound physical basis and can be calibrated against ab initio results. Simpler models are necessary if larger systems,more » including misfit dislocations and other defects, are to be simulated, with a view to understanding the atomic processes of growth and failure. Another area in which ab initio calculations can be expected to contribute is in the chemistry of impurity segregation and its effect at interfaces. Such theoretical tools are a natural partner to the experimental technique of high resolution electron energy loss spectroscopy for studying the local chemical environment at an interface.« less

Authors:
; ;  [1]
  1. Max-Planck-Institut fuer Metallforschung, Stuttgart (Germany). Institut fuer Werkstoffwissenschaft
Publication Date:
OSTI Identifier:
94085
Report Number(s):
CONF-941144-
ISBN 1-55899-258-8; TRN: 95:018731
Resource Type:
Conference
Resource Relation:
Conference: Fall meeting of the Materials Research Society (MRS), Boston, MA (United States), 28 Nov - 9 Dec 1994; Other Information: PBD: 1995; Related Information: Is Part Of Structure and properties of interfaces in ceramics; Bonnell, D. [ed.] [Univ. of Pennsylvania, PA (United States)]; Ruehle, M. [ed.] [Max-Planck-Institut fuer Metallforschung, Stuttgart (Germany)]; Chowdhry, U. [ed.] [E.I. duPont de Nemours and Co., Inc., Wilmington, DE (United States)]; PB: 481 p.; Materials Research Society symposium proceedings, Volume 357
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; COMPOSITE MATERIALS; INTERFACES; MICROSTRUCTURE; TITANIUM; SILVER; NIOBIUM; MAGNESIUM OXIDES; ALUMINIUM OXIDES; ELECTRONIC STRUCTURE; ATOMIC MODELS; SCHROEDINGER EQUATION; BOUNDARY CONDITIONS; ALGORITHMS; COMPUTER CALCULATIONS; ELECTRON DENSITY; BONDING

Citation Formats

Finnis, M W, Kruse, C, and Schoenberger, U. First principles calculations for metal/ceramic interfaces. United States: N. p., 1995. Web.
Finnis, M W, Kruse, C, & Schoenberger, U. First principles calculations for metal/ceramic interfaces. United States.
Finnis, M W, Kruse, C, and Schoenberger, U. 1995. "First principles calculations for metal/ceramic interfaces". United States.
@article{osti_94085,
title = {First principles calculations for metal/ceramic interfaces},
author = {Finnis, M W and Kruse, C and Schoenberger, U},
abstractNote = {The authors discuss the recent first principles calculations of the properties of interfaces between metals and oxides. This type of calculation is parameter-free, and exploits the density functional theory in the local density approximation to obtain the electronic structure of the system. At the same time the equilibrium atomic structure is ought, which minimizes the excess energy of the interface. Up to now calculations of this type have been made for a few model interfaces which are atomically coherent, that is with commensurate lattices. Examples are Ag/MgO and Nb/Al{sub 2}O{sub 3}. In these cases it has been possible to predict the structures observed by high resolution electron microscopy. The calculations are actually made in a supercell geometry, in which there are particular, the interfaces between the nanolayers do not interfere much with each other. An important role of such calculations is to develop intuition about the nature of the bonding, including the effects of charge transfer, which was formerly only been described in an empirical way. It may then be possible to build atomistic models of the metal/ceramic interaction which have a sound physical basis and can be calibrated against ab initio results. Simpler models are necessary if larger systems, including misfit dislocations and other defects, are to be simulated, with a view to understanding the atomic processes of growth and failure. Another area in which ab initio calculations can be expected to contribute is in the chemistry of impurity segregation and its effect at interfaces. Such theoretical tools are a natural partner to the experimental technique of high resolution electron energy loss spectroscopy for studying the local chemical environment at an interface.},
doi = {},
url = {https://www.osti.gov/biblio/94085}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Sep 01 00:00:00 EDT 1995},
month = {Fri Sep 01 00:00:00 EDT 1995}
}

Conference:
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