Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 26, Issue 35, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/26/35/355001
Keywords
Ni/Cr interface; interfacial energy; work of separation; ab initio
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Funding
- Swedish Research Council
- European Research Council
- Swedish Foundation for International Cooperation in Research and Higher Education
- Hungarian Scientific Research Fund (OTKA) [84078, 109570]
- Swedish Steel Producer's Association
- Carl Tryggers Foundation
- National Science Foundation of China [51301126]
- MoST of China [2014CB644001]
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The work of separation and interfacial energy of the Ni(1 1 1)/Cr(1 1 0) interface are calculated via first-principles methods. Both coherent and semicoherent interfaces are considered. We find that magnetism has a significant effect on the interfacial energy, i.e. removing magnetism decreases the interfacial energy of the semicoherent interface by around 50% . Electronic, magnetic and atomic structures at the interface are discussed. An averaging scheme is used to estimate the work of separation and interfacial energy of semicoherent interfaces based on the results of coherent interfaces. The limitations of the scheme are discussed.
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