Theoretical studies of metallic interfaces

✍ Scribed by S.P. Chen

• Publisher: Elsevier Science
• Year: 1990
• Tongue: English
• Weight: 776 KB
• Volume: 6
• Category: Article
• ISSN: 0921-5107
• DOI: 10.1016/0921-5107(90)90087-r

✦ Synopsis

We have ufed embedded atom potenttals to simulate the su~we;, thin films, A/B interfaces, and gram boundaries m metals Ouckel and aluminum) and alloys (NlAl and Nt~AI) The calculated surJace telaaattom atzd npphngs of fiee surfaces are tn good agreement wtth expettment~ A new mterJerence phenomenon oJ interlayer relaxation m thtn fihn; t; observed m the stmulatton 771l~ interference phenomenon ~an be calcttlated by a stmple ;upetposttton principle The segregatton behavior of boron, sulfur and thetr effects on the mechamcal properttes oJ NI~AI ate correctly predicted wtth potentials fitted to data obtained bv electromc band ;tructure calculations