Molecular dynamics modeling using ab initio interatomic potentials for thermal properties of Ni-rich alloys
- West Virginia Univ., Morgantown, WV (United States)
Molecular dynamics simulations have been performed to study thermal expansions of Ni-rich (fcc structure) Ni/Cr alloys (which serve as the basis for practical superalloy systems). This has been done using ab initio interatomic potentials with no experimental input. The coefficient of thermal expansion (CTE) as a function of temperature has been calculated. By admixing Re and Me atoms into fee Ni and the fee alloy system Ni/Cr, additive effects on the thermal expansion have been predicted. While addition of Cr lowers the CTE of Ni, and moderate addition of Mo lowers the CTE of Ni over a wide temperature range, moderate addition of Re raises the CTE of both Ni and Ni/Cr alloys over a significant temperature range. An explanation for the contrasting effect of additive Re on the CTE, based on a one-dimensional atomic chain model, is that the trade-off, between atomic volume effects increasing the CTE over that of pure Ni and pair-potential effects (exemplified by the Grueneisen parameter) decreasing the CTE from that of pure nickel, changes for Re compared to Cr and Mo.
- OSTI ID:
- 72409
- Report Number(s):
- CONF-9310224-; ISBN 0-87339-249-3; TRN: 95:015587
- Resource Relation:
- Conference: Materials Week `93, Pittsburgh, PA (United States), 17-21 Oct 1993; Other Information: PBD: 1994; Related Information: Is Part Of Alloy modeling and design; Stocks, G.M. [ed.] [Oak Ridge National Lab., Oak Ridge, TN (United States). Metals and Ceramics Div.]; Turchi, P.E.A. [ed.] [Lawrence Livermore National Lab., Livermore, CA (United States)]; PB: 334 p.
- Country of Publication:
- United States
- Language:
- English
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