Atomistic simulation of an f.c.c./b.c.c. interface in Ni-Cr alloys
- Exxon Research and Engineering Co., Clinton Township, NJ (United States). Corporate Research Lab.
- Virginia Polytechnic Inst. and State Univ., Blacksburg, VA (United States). Materials Science and Engineering Dept.
The embedded atom method is applied to study the atomic structure and energy of an f.c.c./b.c.c. interface in Ni-Cr. The two phases are oriented in a Kurdjumov-Sachs orientation relationship, and the interface considered is the (1 {bar 2} 1){sub f} habit plane adopted by precipitate laths of the b.c.c. phase. The interfacial energy and coherent strain energy at 0 K are calculated for boundaries between an f.c.c. Ni-Cr solid solution and b.c.c. Cr. The calculated interfacial energy varies from 216 mJ/m{sup 2} when the f.c.c. phase is pure Ni to 200 mJ/m{sup 2} when the f.c.c. phase is Ni-50 at.% Cr. Atomic relaxations appear limited to atoms in contact with the interphase boundary. Most of the interfacial energy is attributed to the structural difference across the f.c.c./b.c.c. boundary, and the chemical contribution to the energy is estimated to be less than 20% of the total energy. The values of the calculated energies and the widespread occurrence of the (1{bar 2}1){sub f} habit plane in a variety of alloy systems indicate this boundary orientation has a relatively low interfacial energy.
- Sponsoring Organization:
- National Science Foundation, Washington, DC (United States)
- OSTI ID:
- 589981
- Journal Information:
- Acta Materialia, Journal Name: Acta Materialia Journal Issue: 11 Vol. 45; ISSN 1359-6454; ISSN ACMAFD
- Country of Publication:
- United States
- Language:
- English
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