First-Principle Study of Atomic Structures of Fe/TMC (TM=Ti, Zr and Hf) Interface

Abstract:

Interfacial atomic structure of iron and transitional metal carbides interface systems were investigated by first-principle method. Meanwhile, free surfaces of iron and transition metal carbides were also researched, and systematically analyzed the differences of atomic moving behaviors of two interfacial systems. These calculations indicated that the atomic movements of transitional metal carbides were lesser than softer iron matrix in these interfacial systems.

• Periodical: Advanced Materials Research (Volume 852)
• Pages: 193-197
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.852.193
• Online since: January 2014
• Authors: Jin Chun Li, Jiang Shen, Jan Wei Wang
• Keywords: First-Principle, Interface, Iron, Transitional Metal Carbides

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