First-principles study of site occupancy of 3d, 4d and 5d transition-metal elements in L10TiAl

Jiang, Chao

doi:10.1016/j.actamat.2008.08.047

First-principles study of site occupancy of 3d, 4d and 5d transition-metal elements in L10TiAl

Journal Article · Mon Dec 31 23:00:00 EST 2007 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2008.08.047· OSTI ID:957715

Jiang, Chao ^[1]

Los Alamos National Laboratory

Using a statistical-mechanical Wagner-Schottky model parametrized by first-principles density-functional (DFT-GGA) calculations on 32-atom supercells, we predict the lattice site occupancy of 3d (Ti-Cu), 4d (Zr-Ag) and 5d (Hf-Au) transition-metal elements in L10 TiAl intermetallic compound as a function of both alloy composition and temperature. The effects of local atomic relaxations, anisotropic lattice distortions, as well as magnetism on point defect energetics are fully taken into account. Our calculations show that, at all alloy compositions and temperatures, Zr and Hf consistently show a preference for the Ti sublattice, while Co, Ru, Rh, Pd, Ag, Re, Os, Ir, Pt and Au consistently show a preference for the Al sublattice. In contrast, the site preference of V, Cr, Mn, Fe, Ni, Cu, Nb, Mo, Tc, Ta and W strongly depend on both alloy stoichiometry and temperature. Our calculated results compare favorably with the existing theoretical and experimental studies in the literature.

View Journal Article

Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: DOE

DOE Contract Number:: AC52-06NA25396

OSTI ID:: 957715

Report Number(s):: LA-UR-08-04265; LA-UR-08-4265

Journal Information:: Acta Materialia, Journal Name: Acta Materialia; ISSN 1359-6454; ISSN ACMAFD

Country of Publication:: United States

Language:: English

References (47)

From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Application of the embedded atom method to Ni ₃ Al Foiles, S. M.; Daw, M. S. Journal of Materials Research, Vol. 2, Issue 1 https://doi.org/10.1557/JMR.1987.0005	journal	February 1987
Calculating the vacancy formation energy in metals: Pt, Pd, and Mo Mattsson, Thomas R.; Mattsson, Ann E. Physical Review B, Vol. 66, Issue 21 https://doi.org/10.1103/PhysRevB.66.214110	journal	December 2002
Site preferences and formation energies of substitutional Si, Nb, Mo, Ta, and W solid solutions inL10Ti-Al Woodward, C.; Kajihara, S.; Yang, L. H. Physical Review B, Vol. 57, Issue 21 https://doi.org/10.1103/PhysRevB.57.13459	journal	June 1998
Atomic defects in the ordered compoundB2-NiAl: A combination ofab initioelectron theory and statistical mechanics Meyer, B.; Fähnle, M. Physical Review B, Vol. 59, Issue 9 https://doi.org/10.1103/PhysRevB.59.6072	journal	March 1999
Bonding mechanisms and point defects in TiAl Fu, C. L.; Yoo, M. H. Intermetallics, Vol. 1, Issue 1 https://doi.org/10.1016/0966-9795(93)90022-N	journal	January 1993
Site preference of Ru and Pd additions to γ-based TiAl intermetallics Kim, S.; Nguyen-Manh, D.; Smith, G. D. W. Philosophical Magazine A, Vol. 80, Issue 11 https://doi.org/10.1080/01418610008216487	journal	November 2000
Electronic effect on the ductility of alloyed TiAl compound Morinaga, M.; Saito, J.; Yukawa, N. Acta Metallurgica et Materialia, Vol. 38, Issue 1 https://doi.org/10.1016/0956-7151(90)90131-Y	journal	January 1990
Site selectivities and magnetic moments of V, Cr, and Mn doped in γ–TiAl alloys Babu, Suresh V.; Pavlovic, Arthur S.; Seehra, Mohindar S. Journal of Materials Research, Vol. 8, Issue 5 https://doi.org/10.1557/JMR.1993.0989	journal	May 1993
Vacancies in Metals: From First-Principles Calculations to Experimental Data Carling, Karin; Wahnström, Göran; Mattsson, Thomas R. Physical Review Letters, Vol. 85, Issue 18 https://doi.org/10.1103/PhysRevLett.85.3862	journal	October 2000
Theoretical investigation of ductilizing effects of alloying elements on TiAl Song, Y.; Xu, D. S.; Yang, R. Intermetallics, Vol. 6, Issue 3 https://doi.org/10.1016/S0966-9795(97)00060-5	journal	January 1998
First-principles investigation of thermal point defects in B2 NiAl Lozovoi, A. Yu.; Ponomarev, K. V.; Vekilov, Yu. Kh. Physics of the Solid State, Vol. 41, Issue 9 https://doi.org/10.1134/1.1131039	journal	September 1999
Diffusion in the Ti–Al system Mishin, Y.; Herzig, Chr. Acta Materialia, Vol. 48, Issue 3 https://doi.org/10.1016/S1359-6454(99)00400-0	journal	February 2000
Vacancies and antisite defects in ordered alloys Johnson, R. A.; Brown, J. R. Journal of Materials Research, Vol. 7, Issue 12 https://doi.org/10.1557/JMR.1992.3213	journal	December 1992
Concentration of Atomic Defects in Ordered Compounds: Canonical and Grandcanonical Formalism Schott, V.; F�hnle, M. physica status solidi (b), Vol. 204, Issue 2 https://doi.org/10.1002/1521-3951(199712)204:2<617::AID-PSSB617>3.0.CO;2-L	journal	December 1997
Effect of ternary additions on mechanical properties of TiAl Kawabata, Takeshi; Fukai, Hideaki; Izumi, Osamu Acta Materialia, Vol. 46, Issue 6 https://doi.org/10.1016/S1359-6454(97)00422-9	journal	March 1998
Embedded-atom interatomic potentials for hydrogen in metals and intermetallic alloys Ruda, M.; Farkas, D.; Abriata, J. Physical Review B, Vol. 54, Issue 14 https://doi.org/10.1103/PhysRevB.54.9765	journal	October 1996
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Concentrations of Atomic Defects in B2FexAl1−x. An Ab-Initio Study Mayer, J.; Elsässer, C.; Fähnle, M. physica status solidi (b), Vol. 191, Issue 2 https://doi.org/10.1002/pssb.2221910205	journal	October 1995
Localized moment in Mn-doped γ-TiAl alloys Coletti, J.; Suresh Babu, V.; Pavlovic, A. S. Physical Review B, Vol. 42, Issue 16 https://doi.org/10.1103/PhysRevB.42.10754	journal	December 1990
Studies of vacancies and dislocations in TiAl by positron annihilation Shirai, Y.; Yamaguchi, M. Materials Science and Engineering: A, Vol. 152, Issue 1-2 https://doi.org/10.1016/0921-5093(92)90064-8	journal	May 1992
Atomic modelling of Nb, V, Cr, and Mn substitutions in γ-TiAl. I: c/a ratio and site preference Erschbaumer, H.; Podloucky, R.; Rogl, P. Intermetallics, Vol. 1, Issue 2 https://doi.org/10.1016/0966-9795(93)90027-S	journal	January 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
The influence of aluminum on the occupation of lattice sites in the TiA1 phase Elliott, R. P.; Rostoker, W. Acta Metallurgica, Vol. 2, Issue 6 https://doi.org/10.1016/0001-6160(54)90043-7	journal	November 1954
Characterization of the effect of vanadium additions to TiAl base alloys Huang, Shyh-Chin; Hall, E. L. Acta Metallurgica et Materialia, Vol. 39, Issue 6 https://doi.org/10.1016/0956-7151(91)90192-4	journal	June 1991
Interatomic potentials for atomistic simulations of the Ti-Al system Zope, Rajendra R.; Mishin, Y. Physical Review B, Vol. 68, Issue 2 https://doi.org/10.1103/PhysRevB.68.024102	journal	July 2003
Density of thermal vacancies in γ-Ti–Al–M, M=Si, Cr, Nb, Mo, Ta or W Woodward, C.; Kajihara, S. Acta Materialia, Vol. 47, Issue 14 https://doi.org/10.1016/S1359-6454(99)00231-1	journal	October 1999
Point defects and chemical potentials in ordered alloys Hagen, Michael; Finnis, Michael W. Philosophical Magazine A, Vol. 77, Issue 2 https://doi.org/10.1080/01418619808223764	journal	February 1998
Atomistic simulation of point defects and diffusion in B2 NiAl Mishin, Y.; Farkas, D. Scripta Materialia, Vol. 39, Issue 4-5 https://doi.org/10.1016/S1359-6462(98)00206-1	journal	August 1998
Application of the grand canonical ensemble to the study of equilibrium point defect concentrations in binary intermetallic phases with the B2-structure Krachler, Regina; Ipser, Herbert Intermetallics, Vol. 7, Issue 2 https://doi.org/10.1016/S0966-9795(98)00023-5	journal	February 1999
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
First-principles study of L10Ti-Al and V-Al alloys Chubb, S. R.; Papaconstantopoulos, D. A.; Klein, B. M. Physical Review B, Vol. 38, Issue 17 https://doi.org/10.1103/PhysRevB.38.12120	journal	December 1988
Substitution behavior of Mn, Cr, and Zr in ternary and quaternary alloys of TiAl Reviere, R. D.; Chen, X. F.; Oliver, B. F. Materials Science and Engineering: A, Vol. 172, Issue 1-2 https://doi.org/10.1016/0921-5093(93)90429-I	journal	November 1993
A combined first-principles and experimental study of the lattice site preference of Pt in B2 NiAl Jiang, C.; Besser, M. F.; Sordelet, D. J. Acta Materialia, Vol. 53, Issue 7 https://doi.org/10.1016/j.actamat.2004.12.038	journal	April 2005
The site location of Zr atoms dissolved in TiAl Chen, X. F.; Reviere, R. D.; Oliver, B. F. Scripta Metallurgica et Materialia, Vol. 27, Issue 1 https://doi.org/10.1016/0956-716X(92)90317-8	journal	July 1992
Site preference of ternary alloying additions in FeAl and NiAl by first-principles calculations Fu, C. L.; Zou, J. Acta Materialia, Vol. 44, Issue 4 https://doi.org/10.1016/1359-6454(95)00297-9	journal	April 1996
Equilibrium point defects in intermetallics with the B 2 structure: NiAl and FeAl Fu, C. L.; Ye, Y. -Y.; Yoo, M. H. Physical Review B, Vol. 48, Issue 9 https://doi.org/10.1103/PhysRevB.48.6712	journal	September 1993
Statistical ALCHEMI: Aeneral formulation and method with application to Ti[sbnd]Al ternary alloys Rossouw, C. J.; Forwood, C. T.; Gibson, M. A. Philosophical Magazine A, Vol. 74, Issue 1 https://doi.org/10.1080/01418619608239690	journal	July 1996
The effect of magnetism on the site preference in Ni3Al Sluiter, Marcel H. F.; Takahashi, M.; Kawazoe, Y. Acta Materialia, Vol. 44, Issue 1 https://doi.org/10.1016/1359-6454(95)00143-1	journal	January 1996
Calculated site substitution in ternary γ \| I H - Ni 3 Al: Temperature and composition effects Ruban, A. V.; Skriver, H. L. Physical Review B, Vol. 55, Issue 2 https://doi.org/10.1103/PhysRevB.55.856	journal	January 1997
Physical properties of TiAl-base alloys Zhang, W. J.; Reddy, B. V.; Deevi, S. C. Scripta Materialia, Vol. 45, Issue 6 https://doi.org/10.1016/S1359-6462(01)01075-2	journal	September 2001
On the meaning of effective formation energies, entropies and volumes for atomic defects in ordered compounds Mayer, J.; Fähnle, M. Acta Materialia, Vol. 45, Issue 5 https://doi.org/10.1016/S1359-6454(96)00334-5	journal	May 1997
The site occupancies of alloying elements in TiAl and Ti3Al alloys Hao, Y. L.; Xu, D. S.; Cui, Y. Y. Acta Materialia, Vol. 47, Issue 4 https://doi.org/10.1016/S1359-6454(99)00006-3	journal	March 1999
Constitutional and thermal point defects in B 2 NiAl Korzhavyi, P. A.; Ruban, A. V.; Lozovoi, A. Y. Physical Review B, Vol. 61, Issue 9 https://doi.org/10.1103/PhysRevB.61.6003	journal	March 2000
The effect of Ti/Al ratio on the site occupancies of alloying elements in γ-TiAl Hao, Y. L.; Yang, R.; Cui, Y. Y. Intermetallics, Vol. 8, Issue 5-6 https://doi.org/10.1016/S0966-9795(99)00138-7	journal	May 2000
Site preference of transition-metal elements in B2 NiAl: A comprehensive study Jiang, Chao Acta Materialia, Vol. 55, Issue 14 https://doi.org/10.1016/j.actamat.2007.04.049	journal	August 2007
First principles study of influence of alloying elements on TiAl: Lattice distortion Song, Y.; Yang, R.; Li, D. Journal of Materials Research, Vol. 14, Issue 7 https://doi.org/10.1557/JMR.1999.0377	journal	July 1999

Similar Records

The site occupancies of alloying elements in TiAl and Ti{sub 3}Al alloys

Journal Article · Tue Mar 09 23:00:00 EST 1999 · Acta Materialia · OSTI ID:338419

First-principles studies of {gamma}-TiAl based ternary alloys

Conference · Sat Jul 01 00:00:00 EDT 1995 · OSTI ID:72509

Preferential site occupancy of alloying elements in TiAl-based phases

Journal Article · Sat May 28 00:00:00 EDT 2016 · Journal of Applied Physics · OSTI ID:22596723

Related Subjects

36 MATERIALS SCIENCE
ALLOYS
INTERMETALLIC COMPOUNDS
MAGNETISM
POINT DEFECTS
STOICHIOMETRY

First-principles study of site occupancy of 3d, 4d and 5d transition-metal elements in L10TiAl

Citation Formats

References (47)

Similar Records

Related Subjects