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 language | English (US) |
|---|---|
| Title of host publication | Simulation of Aluminum Shape Casting Processing |
| Subtitle of host publication | From Alloy Design to Mechanical Properties |
| Number of pages | 1 |
| State | Published - May 18 2006 |
| Event | 2006 TMS Annual Meeting - San Antonio, TX, United States Duration: Mar 12 2006 → Mar 16 2006 |
Publication series
| Name | TMS Annual Meeting |
|---|---|
| Volume | 2006 |
Other
| Other | 2006 TMS Annual Meeting |
|---|---|
| Country | United States |
| City | San Antonio, TX |
| Period | 3/12/06 → 3/16/06 |
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All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Mechanics of Materials
- Metals and Alloys
Cite this
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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 proceeding › Conference contribution
TY - GEN
T1 - CALPHAD/first-principles hybrid approach
T2 - The study of phase equilibria and solidification behavior of the Al-Ni-Y system
AU - Shin, Dongwon
AU - Golumbfskie, William
AU - Arroyave, Raymundo
AU - Liu, Zi-kui
PY - 2006/5/18
Y1 - 2006/5/18
N2 - 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.
AB - 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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UR - http://www.scopus.com/inward/citedby.url?scp=33646527142&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:33646527142
SN - 0873396243
SN - 9780873396240
T3 - TMS Annual Meeting
BT - Simulation of Aluminum Shape Casting Processing
ER -