Ab initio calculations for SiC-Al interfaces by conjugate-gradient techniques

Book · Tue Dec 31 00:00:00 EST 1996

OSTI ID:488948

Kohyama, Masanori ^[1]

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1. Osaka National Research Inst., Ikeda, Osaka (Japan). Dept. of Material Physics

Conjugate-gradient (CG) techniques for ab initio calculations of large complex systems have been examined for SiC-Al interfaces. The CG method by Bylander, Kleinman and Lee is more efficient than the Teter-Payne-Allan (TPA) method, the modified TPA method and the block Davidson method, although the TPA method is efficient for SiC surfaces. From the relaxed configurations, the author has found strong attractive interactions between C and Al atoms, which should play a favorable role for adhesion between SiC and Al.

• OSTI ID: 488948
• Report Number(s): CONF-951155-; ISBN 1-55899-311-8; TRN: IM9728%%139
• Resource Relation: Conference: Fall meeting of the Materials Research Society (MRS), Boston, MA (United States), 27 Nov - 1 Dec 1995; Other Information: PBD: 1996; Related Information: Is Part Of Materials theory, simulations, and parallel algorithms; Kaxiras, E. [ed.] [Harvard Univ., Cambridge, MA (United States)]; Joannopoulos, J. [ed.] [Massachusetts Inst. of Tech., Cambridge, MA (United States)]; Vashishta, P.; Kalia, R.K. [eds.] [Louisiana State Univ., Baton Rouge, LA (United States)]; PB: 627 p.; Materials Research Society symposium proceedings, Volume 408
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
SILICON CARBIDES
ALUMINIUM ALLOYS
INTERFACES
CALCULATION METHODS
COMPOSITE MATERIALS
ADHESION
ELECTRONIC STRUCTURE
THEORETICAL DATA
CRYSTAL STRUCTURE
BONDING