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

Mark Asta, Dallas Trinkle, Christopher Woodward

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


In the casting of single-crystal turbine blades, the composition (c) and temperature (T) dependencies of the liquid-phase molar volume (V (c, T)) play a critical role in driving convective instabilities and the associated formation of solidification defects. In support of a current effort aimed at the development of validated mathematical criteria for predicting the formation of solidification defects in Ni-based superalloys, ab-initio molecular dynamics (AIMD) simulations have been performed to calculate atomic volumes of Ni-Al-W melts. For elemental Ni and binary Ni-Al and Ni-W compositions, AIMD-calculated volumes agree to within 0.5-1.5% of recently measured values. For ternary Ni-Al-W melts, where direct experimental measurements are unavailable, AIMD results are in excellent agreement with the predictions of a recently proposed parametrization for V (c, T) in multicomponent superalloys. The results thus help to establish the accuracy of this recently proposed model in its application to the Ni-Al-W system.

Original languageEnglish (US)
Title of host publicationProceedings - HPCMP Users Group Conference, UGC 2006
Number of pages5
StatePublished - 2006
Externally publishedYes
EventHPCMP Users Group Conference, UGC 2006 - Denver, CO, United States
Duration: Jun 26 2006Jun 29 2006

Publication series

NameProceedings - HPCMP Users Group Conference, UGC 2006


OtherHPCMP Users Group Conference, UGC 2006
Country/TerritoryUnited States
CityDenver, CO

ASJC Scopus subject areas

  • General Computer Science
  • Software
  • Computational Mechanics


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