Ab-initio molecular dynamics simulations of molten Ni-based superalloys

Christopher Woodward, Dallas R. Trinkle, Mark Asta, James Lill, Stefano Angioletti-Uberti

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Variations in composition and temperature of the liquid-phase molar volume (V(c,T)) play a critical role in driving convective instabilities during the casting of single-crystal turbine blades. These instabilities have long been associated with the formation of large highly mis-oriented grains (i.e., freckle defects) that produce significant degradation in materials properties of these critical aerospace components. Ab initio molecular dynamics (AIMD) simulations have been performed for elemental, binary and ternary alloys of Ni with Al, W, Re, and Ta, as well as a RENE-N4 multi-component superalloy, to compute equations of state at 1830 and 1750K. Where comparisons with measurements are available, AIMD-calculated volumes agree to within 0.6-1.8% of experiment. Results are compared with recently published parameterizations of V(c,T) developed using binary experimental data from a narrow range of compositions. Also, structural analysis of the AIMD results based on radial distribution functions augmented with common-neighbor analysis and bond angle distributions reveal a strong tendency for icosahedral short range order for Ni-W and Ni-Re alloys. Finally, a new constant pressure methodology was added to the AIMD package that has allowed the efficient simulation of highly complex alloys, such as an eight component model of a RENE-N4 Ni-based superalloy.

Original languageEnglish (US)
Title of host publication2008 Proceedings of the Department of Defense High Performance Computing Modernization Program
Subtitle of host publicationUsers Group Conference - Solving the Hard Problems
Pages169-174
Number of pages6
DOIs
StatePublished - Dec 1 2008
Event2008 Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems - Seattle, WA, United States
Duration: Jul 14 2007Jul 17 2007

Publication series

Name2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems

Other

Other2008 Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems
CountryUnited States
CitySeattle, WA
Period7/14/077/17/07

Fingerprint

Superalloy
Superalloys
Molecular Dynamics Simulation
Molecular dynamics
Molten materials
Molecular Dynamics
Computer simulation
Convective Instability
Radial Distribution Function
Turbine Blade
Ternary alloys
Binary Data
Binary alloys
Structural Analysis
Component Model
Casting
Single Crystal
Parameterization
Chemical analysis
Equations of state

ASJC Scopus subject areas

  • Computational Theory and Mathematics
  • Computer Science Applications
  • Theoretical Computer Science

Cite this

Woodward, C., Trinkle, D. R., Asta, M., Lill, J., & Angioletti-Uberti, S. (2008). Ab-initio molecular dynamics simulations of molten Ni-based superalloys. In 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems (pp. 169-174). [4755860] (2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems). https://doi.org/10.1109/DoD.HPCMP.UGC.2008.15

Ab-initio molecular dynamics simulations of molten Ni-based superalloys. / Woodward, Christopher; Trinkle, Dallas R.; Asta, Mark; Lill, James; Angioletti-Uberti, Stefano.

2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems. 2008. p. 169-174 4755860 (2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Woodward, C, Trinkle, DR, Asta, M, Lill, J & Angioletti-Uberti, S 2008, Ab-initio molecular dynamics simulations of molten Ni-based superalloys. in 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems., 4755860, 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems, pp. 169-174, 2008 Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems, Seattle, WA, United States, 7/14/07. https://doi.org/10.1109/DoD.HPCMP.UGC.2008.15
Woodward C, Trinkle DR, Asta M, Lill J, Angioletti-Uberti S. Ab-initio molecular dynamics simulations of molten Ni-based superalloys. In 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems. 2008. p. 169-174. 4755860. (2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems). https://doi.org/10.1109/DoD.HPCMP.UGC.2008.15
Woodward, Christopher ; Trinkle, Dallas R. ; Asta, Mark ; Lill, James ; Angioletti-Uberti, Stefano. / Ab-initio molecular dynamics simulations of molten Ni-based superalloys. 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems. 2008. pp. 169-174 (2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems).
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