Molecular-dynamics simulations of molten Ni-based superalloys

Christopher Woodward, James Lill, Mark Asta, Dallas R. Trinkle

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


Fundamental parameters of liquid metal alloys are calculated using a first principles approach, based on Density Functional Theory (DFT), with the goal of informing models of defect formation during solidification processing. Ab-initio molecular dynamic simulations (AIMD) are applied to liquid metal alloys ranging from simple metals to Rene-N4 and CMSX-4 to predict molar volumes (density), diffusion rates and local ordering. These include elemental Ni, Ni-5.4X, Ni-20X, and Ni-10A1-2.8X (X= W, Re, and Ta) (at%) alloys at 1750 and 1830 K. Calculated kinetics and the atomic distribution in the liquids indicate that simulations of 500 atoms run for approximately 7 ps converge the time-averaged properties, including molar volume. Overall diffusion rates and molar volumes are in good agreement with available experimental measurements, though the AIMD predictions appear to systematically underestimate thermal expansion. The method is then used to predict density inversion in three additional alloys, Ni-14A1-3W, CMSX-4 and Rene-N4 for temperatures and compositions expected in the mushy zone during directional solidification. Density inversion is predicted for these three alloys based on density and density contrast in the mushy zone, the prediction and ranking of the effect is consistent with previous studies. Predictions for molar volume are compared with the recent parameterization of molar volumes using extensive measurements of binary alloys. AIMD calculations validate the underlying assumptions of these models and illustrate the bounds in alloy chemistry for applying such techniques.

Original languageEnglish (US)
Title of host publicationSuperalloys 2012 - Proceedings of the 12th International Symposium on Superalloys
Number of pages9
StatePublished - 2012
Event12th International Symposium on Superalloys, Superalloys 2012 - Seven Springs, PA, United States
Duration: Sep 9 2012Sep 13 2012

Publication series

NameProceedings of the International Symposium on Superalloys


Other12th International Symposium on Superalloys, Superalloys 2012
Country/TerritoryUnited States
CitySeven Springs, PA


  • Density
  • Density functional theory
  • Diffusion
  • Liquid metal
  • Molar volume

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics


Dive into the research topics of 'Molecular-dynamics simulations of molten Ni-based superalloys'. Together they form a unique fingerprint.

Cite this