CALPHAD/first-principles hybrid approach: The study of phase equilibria and solidification behavior of the Al-Ni-Y system

Dongwon Shin, William Golumbfskie, Raymundo Arroyave, Zi-kui Liu

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

Abstract

Al-Ni-Y alloys show excellent glass forming ability and are very promising for structural materials. In order to study the phase equilibria of this ternary system the CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) approach is combined with results from first-principles calculations coupled with experimental data and existing CALPHAD models for the constituent binaries. The finite temperature thermodynamic properties including both enthalpy and entropy of ten ternary compounds in this system have been obtained through harmonic and quasi-harmonic approximations. The calculated formation enthalpy and lattice parameters showed good agreement with experiments. From the constructed thermodynamic database, phase equilibria and the liquidus projections were calculated. The solidification sequences for several alloys in this system were also studied through Scheil simulations and were compared with available experimental information.

Original languageEnglish (US)
Title of host publicationSimulation of Aluminum Shape Casting Processing
Subtitle of host publicationFrom Alloy Design to Mechanical Properties
Number of pages1
StatePublished - May 18 2006
Event2006 TMS Annual Meeting - San Antonio, TX, United States
Duration: Mar 12 2006Mar 16 2006

Publication series

NameTMS Annual Meeting
Volume2006

Other

Other2006 TMS Annual Meeting
CountryUnited States
CitySan Antonio, TX
Period3/12/063/16/06

Fingerprint

phase equilibrium
solidification
enthalpy
Phase equilibria
Solidification
Enthalpy
thermochemistry
Thermochemistry
thermodynamic property
Ternary systems
Lattice constants
Phase diagrams
entropy
Entropy
Thermodynamic properties
thermodynamics
glass
diagram
Thermodynamics
Glass

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys

Cite this

Shin, D., Golumbfskie, W., Arroyave, R., & Liu, Z. (2006). CALPHAD/first-principles hybrid approach: The study of phase equilibria and solidification behavior of the Al-Ni-Y system. In Simulation of Aluminum Shape Casting Processing: From Alloy Design to Mechanical Properties (TMS Annual Meeting; Vol. 2006).
Shin, Dongwon ; Golumbfskie, William ; Arroyave, Raymundo ; Liu, Zi-kui. / CALPHAD/first-principles hybrid approach : The study of phase equilibria and solidification behavior of the Al-Ni-Y system. Simulation of Aluminum Shape Casting Processing: From Alloy Design to Mechanical Properties. 2006. (TMS Annual Meeting).
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abstract = "Al-Ni-Y alloys show excellent glass forming ability and are very promising for structural materials. In order to study the phase equilibria of this ternary system the CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) approach is combined with results from first-principles calculations coupled with experimental data and existing CALPHAD models for the constituent binaries. The finite temperature thermodynamic properties including both enthalpy and entropy of ten ternary compounds in this system have been obtained through harmonic and quasi-harmonic approximations. The calculated formation enthalpy and lattice parameters showed good agreement with experiments. From the constructed thermodynamic database, phase equilibria and the liquidus projections were calculated. The solidification sequences for several alloys in this system were also studied through Scheil simulations and were compared with available experimental information.",
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Shin, D, Golumbfskie, W, Arroyave, R & Liu, Z 2006, CALPHAD/first-principles hybrid approach: The study of phase equilibria and solidification behavior of the Al-Ni-Y system. in Simulation of Aluminum Shape Casting Processing: From Alloy Design to Mechanical Properties. TMS Annual Meeting, vol. 2006, 2006 TMS Annual Meeting, San Antonio, TX, United States, 3/12/06.

CALPHAD/first-principles hybrid approach : The study of phase equilibria and solidification behavior of the Al-Ni-Y system. / Shin, Dongwon; Golumbfskie, William; Arroyave, Raymundo; Liu, Zi-kui.

Simulation of Aluminum Shape Casting Processing: From Alloy Design to Mechanical Properties. 2006. (TMS Annual Meeting; Vol. 2006).

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

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Shin D, Golumbfskie W, Arroyave R, Liu Z. CALPHAD/first-principles hybrid approach: The study of phase equilibria and solidification behavior of the Al-Ni-Y system. In Simulation of Aluminum Shape Casting Processing: From Alloy Design to Mechanical Properties. 2006. (TMS Annual Meeting).