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

Abstract

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. To support an effort aimed at the development of validated mathematical criteria for predicting solidification defect formation in Ni-based superalloys, ab-initio molecular dynamics (AIMD) simulations have been performed for elemental, binary and ternary alloys of Ni with Al, W, and Re, to compute equations of state at temperatures of 1,830K and 1,750K. Where comparisons with measurements are available, AIMD-calculated volumes agree to within 0.5-2.5% of experiment. The results are used to test the accuracy of the predictions of a recently proposed parametrization for composition and temperature dependent molar volumes in liquid multicomponent superalloys. For Ni-Re the model is found to be highly accurate over a wide range of compositions while for Ni-W it gives rise to qualitatively incorrect predictions at higher W concentrations.

Original languageEnglish (US)
Title of host publicationDepartment of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program
Subtitle of host publicationA Bridge to Future Defense, DoD HPCMP UGC
Pages147-152
Number of pages6
DOIs
StatePublished - Dec 1 2007
EventDepartment of Defense - HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC - Pittsburg, PA, United States
Duration: Jun 18 2007Jun 21 2007

Publication series

NameDepartment of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC

Other

OtherDepartment of Defense - HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC
CountryUnited States
CityPittsburg, PA
Period6/18/076/21/07

Fingerprint

Superalloys
Molecular dynamics
Molten materials
Density (specific gravity)
Solidification
Computer simulation
Chemical analysis
Defects
Ternary alloys
Binary alloys
Liquids
Equations of state
Temperature
Turbomachine blades
Casting
Turbines
Single crystals
Experiments

ASJC Scopus subject areas

  • Computer Science(all)
  • Software

Cite this

Asta, M., Trinkle, D., & Woodward, C. (2007). ab-initio molecular dynamics simulations of molten Ni-based superalloys. In Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC (pp. 147-152). [4437977] (Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC). https://doi.org/10.1109/HPCMP-UGC.2007.1

ab-initio molecular dynamics simulations of molten Ni-based superalloys. / Asta, Mark; Trinkle, Dallas; Woodward, Christopher.

Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC. 2007. p. 147-152 4437977 (Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC).

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

Asta, M, Trinkle, D & Woodward, C 2007, ab-initio molecular dynamics simulations of molten Ni-based superalloys. in Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC., 4437977, Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC, pp. 147-152, Department of Defense - HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC, Pittsburg, PA, United States, 6/18/07. https://doi.org/10.1109/HPCMP-UGC.2007.1
Asta M, Trinkle D, Woodward C. ab-initio molecular dynamics simulations of molten Ni-based superalloys. In Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC. 2007. p. 147-152. 4437977. (Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC). https://doi.org/10.1109/HPCMP-UGC.2007.1
Asta, Mark ; Trinkle, Dallas ; Woodward, Christopher. / ab-initio molecular dynamics simulations of molten Ni-based superalloys. Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC. 2007. pp. 147-152 (Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC).
@inproceedings{70fb36ad0a45482d87a403d4a61a505a,
title = "ab-initio molecular dynamics simulations of molten Ni-based superalloys",
abstract = "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. To support an effort aimed at the development of validated mathematical criteria for predicting solidification defect formation in Ni-based superalloys, ab-initio molecular dynamics (AIMD) simulations have been performed for elemental, binary and ternary alloys of Ni with Al, W, and Re, to compute equations of state at temperatures of 1,830K and 1,750K. Where comparisons with measurements are available, AIMD-calculated volumes agree to within 0.5-2.5{\%} of experiment. The results are used to test the accuracy of the predictions of a recently proposed parametrization for composition and temperature dependent molar volumes in liquid multicomponent superalloys. For Ni-Re the model is found to be highly accurate over a wide range of compositions while for Ni-W it gives rise to qualitatively incorrect predictions at higher W concentrations.",
author = "Mark Asta and Dallas Trinkle and Christopher Woodward",
year = "2007",
month = "12",
day = "1",
doi = "10.1109/HPCMP-UGC.2007.1",
language = "English (US)",
isbn = "0769530885",
series = "Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC",
pages = "147--152",
booktitle = "Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program",

}

TY - GEN

T1 - ab-initio molecular dynamics simulations of molten Ni-based superalloys

AU - Asta, Mark

AU - Trinkle, Dallas

AU - Woodward, Christopher

PY - 2007/12/1

Y1 - 2007/12/1

N2 - 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. To support an effort aimed at the development of validated mathematical criteria for predicting solidification defect formation in Ni-based superalloys, ab-initio molecular dynamics (AIMD) simulations have been performed for elemental, binary and ternary alloys of Ni with Al, W, and Re, to compute equations of state at temperatures of 1,830K and 1,750K. Where comparisons with measurements are available, AIMD-calculated volumes agree to within 0.5-2.5% of experiment. The results are used to test the accuracy of the predictions of a recently proposed parametrization for composition and temperature dependent molar volumes in liquid multicomponent superalloys. For Ni-Re the model is found to be highly accurate over a wide range of compositions while for Ni-W it gives rise to qualitatively incorrect predictions at higher W concentrations.

AB - 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. To support an effort aimed at the development of validated mathematical criteria for predicting solidification defect formation in Ni-based superalloys, ab-initio molecular dynamics (AIMD) simulations have been performed for elemental, binary and ternary alloys of Ni with Al, W, and Re, to compute equations of state at temperatures of 1,830K and 1,750K. Where comparisons with measurements are available, AIMD-calculated volumes agree to within 0.5-2.5% of experiment. The results are used to test the accuracy of the predictions of a recently proposed parametrization for composition and temperature dependent molar volumes in liquid multicomponent superalloys. For Ni-Re the model is found to be highly accurate over a wide range of compositions while for Ni-W it gives rise to qualitatively incorrect predictions at higher W concentrations.

UR - http://www.scopus.com/inward/record.url?scp=49949083871&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=49949083871&partnerID=8YFLogxK

U2 - 10.1109/HPCMP-UGC.2007.1

DO - 10.1109/HPCMP-UGC.2007.1

M3 - Conference contribution

AN - SCOPUS:49949083871

SN - 0769530885

SN - 9780769530888

T3 - Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC

SP - 147

EP - 152

BT - Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program

ER -