DOI: 10.1557/proc-213-125. Empirical Interatomic Potentials for L1<sub>O</sub> Tial and B2 Nial

Empirical Interatomic Potentials for L1O Tial and B2 Nial

10.1557/proc-213-125

Crossref journal-article

Springer Science and Business Media LLC

MRS Proceedings (297)

Abstract

ABSTRACTRecent studies have suggested a particular relationship between the degree of covalent bonding in TiAl and the mobility of dislocation[1,2]. Ultimately such electronic effects In ordered compounds must dictate the dislocation core structures and at the same time the dislocation mobility within a given compound. However, direct modelling of line defects Is beyond the capability of todays electronic structure techniques. Alternatively, significant steps toward extending our understanding of the flow behaviour of structural intermetallics may come through general application of empirical interatomic potential methods for calculating the structure and mobility of defects. Toward this end, we have constructed semi-empirical interatomic potentials within the embedded atom formalism for L1O and B2 type structures. These potentials have been determined by fitting to known bulk structural and elastic properties of TIAl and NiAl, using least squares procedures. Simple expressions that relate the parameters of the potentials to the bulk properties are used in the fitting procedure. Calculations of dislocation core structures and planar fault energies using these potentials are considered. The differences between the optimized bulk properties predicted from the potentials and the values for these properties are discussed in terms of non-spherical nature of the electron density distribution. Empirical methods which incorporate these effects into interatomic potentials are briefly discussed.

Bibliography

Rao, S. I., Woodward, C., & Parthasarathy, T. A. (1990). Empirical Interatomic Potentials for L1O Tial and B2 Nial. MRS Proceedings, 213.

Authors 3

Satish I. Rao (first)
C. Woodward (additional)
T.A. Parthasarathy (additional)

References 40 Referenced 25

10.1016/S0081-1947(08)60323-9
{'key': 'S1946427400528759_ref036', 'volume-title': '‘Selected Values of Thermodynamic Properties of Binary Alloys’', 'author': 'Hultgren', 'year': '1973'} / ‘Selected Values of Thermodynamic Properties of Binary Alloys’ by Hultgren (1973)
10.1007/978-1-4684-5703-2_41
{'key': 'S1946427400528759_ref035', 'first-page': '2798', 'volume': '7', 'author': 'Shestopal', 'year': '1966', 'journal-title': 'Sov.Phys.Sol.St.'} / Sov.Phys.Sol.St. by Shestopal (1966)
10.1557/PROC-82-175
19) Rao S.I. , Parthasarathy T.A. , Woodward C. and Dimiduk D. ,to be published.
{'key': 'S1946427400528759_ref034', 'volume-title': '‘Single Crystal Elastic Constants and Calculated Aggregate Properties-A Handbook’', 'author': 'Simmon', 'year': '1971'} / ‘Single Crystal Elastic Constants and Calculated Aggregate Properties-A Handbook’ by Simmon (1971)
{'key': 'S1946427400528759_ref033', 'volume-title': '‘lntroduction to Solid State Physics’', 'author': 'Kittel', 'year': '1986'} / ‘lntroduction to Solid State Physics’ by Kittel (1986)
10.1002/pssa.2210440225 / Phys.Stat.Sol(a) by Rusovic (1977)
10.1080/01418619008235562
10.1557/JMR.1987.0005
{'key': 'S1946427400528759_ref018', 'first-page': '77', 'volume-title': '‘Dislocations in Solids’', 'author': 'Yarnaguchi', 'year': '1985'} / ‘Dislocations in Solids’ by Yarnaguchi (1985)
10.1016/0956-7151(90)90131-Y
22) Woodward C. , Mclaren J. and Rao S.I. ,this proceedings.
{'key': 'S1946427400528759_ref008', 'first-page': '117', 'volume': '39', 'author': 'Grinberg', 'year': '1978', 'journal-title': 'Phys.Met.Metall.'} / Phys.Met.Metall. by Grinberg (1978)
10.1016/0001-6160(83)90173-6
10.1103/PhysRevB.29.2963
10.1103/PhysRevB.40.6085
10.1007/978-1-4684-5703-2_21
10.1002/pssa.2210640136 / Phys.Stat.Sol(a) by Stassis (1981)
10.1080/01418618408244210
25) Pasianot R. , Farkas D. and Savino E.J. ,Phys.Rev B,in press.
10.1080/01418618208239909
{'key': 'S1946427400528759_ref007', 'first-page': '3', 'volume-title': 'lnstitute of Metals Physics', 'author': 'Grinberg', 'year': '1989'} / lnstitute of Metals Physics by Grinberg (1989)
10.1016/B978-0-08-026724-1.50034-0
10.1103/PhysRevB.29.6443
14) Pasianot R. , Farkas D. and Savino E.J. , Physique J.de. , special issue ’Mechanisms of deformation and Strength of advanced materials’,(1990), in press.
{'key': 'S1946427400528759_ref032', 'volume-title': '‘A Handbook of Lattice Spacings and Structures of Metals and Alloys-Vols 1 and 2’', 'author': 'Pearson', 'year': '1987'} / ‘A Handbook of Lattice Spacings and Structures of Metals and Alloys-Vols 1 and 2’ by Pearson (1987)
16) Parthasarathy T.A. , Dimiduk D. , Woodward C. and Diller D. ,this proceedings.
10.1557/PROC-133-29
10.1080/01418618808204682
{'key': 'S1946427400528759_ref040', 'volume-title': '‘Selected Values of Thermodynamic Properties of Binary Alloys’', 'author': 'Hultgren', 'year': '1963'} / ‘Selected Values of Thermodynamic Properties of Binary Alloys’ by Hultgren (1963)
10.1016/0001-6160(84)90117-2
10.1080/13642818408227636
10.1557/PROC-186-265
{'key': 'S1946427400528759_ref003', 'first-page': '1', 'volume': '5', 'author': 'Vitek', 'year': '1974', 'journal-title': 'Crystal Lattice Defects'} / Crystal Lattice Defects by Vitek (1974)
{'key': 'S1946427400528759_ref031', 'first-page': '60', 'volume': '63', 'author': 'Ye.Karkina', 'year': '1987', 'journal-title': 'Phys.Met.Metall.'} / Phys.Met.Metall. by Ye.Karkina (1987)
10.1016/0001-6160(68)90119-3
10.1016/0036-9748(89)90503-6
6) Vitek V. in ‘Dislocations and Properties of Real Matedrials’,Proceedings of the conference to celebrate the fiftieth anniversary of the concept of dislocations in crystals The Institute of Metals,London30(1985).

Dates

Type	When
Created	14 years, 5 months ago (March 5, 2011, 8:16 p.m.)
Deposited	4 years, 5 months ago (Feb. 24, 2021, 2:46 p.m.)
Indexed	1 year, 9 months ago (Nov. 3, 2023, 12:50 p.m.)
Issued	35 years, 7 months ago (Jan. 1, 1990)
Published	35 years, 7 months ago (Jan. 1, 1990)
Published Online	14 years, 5 months ago (Feb. 26, 2011)
Published Print	35 years, 7 months ago (Jan. 1, 1990)

Funders 0

None

BibTeX

@article{Rao_1990, title={Empirical Interatomic Potentials for L1O Tial and B2 Nial}, volume={213}, ISSN={1946-4274}, url={http://dx.doi.org/10.1557/proc-213-125}, DOI={10.1557/proc-213-125}, journal={MRS Proceedings}, publisher={Springer Science and Business Media LLC}, author={Rao, Satish I. and Woodward, C. and Parthasarathy, T.A.}, year={1990} }

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