Dislocation structure, phase stability and yield stress behavior of ultra-high temperature L1 2 intermetallics: Combined first Principles-Peierls-Nabarro approach

Oleg Y. Kontsevoi, Yuri N. Gornostyrev, Arthur J Freeman

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

Abstract

We present results of comparative studies of the dislocation properties and the mechanical behavior for a class of intermetallic alloys based on platinum group metals (PGM) which are being developed for ultra-high temperature applications: Ir 3X and Rh 3X (where X = Ti, Zr, Hf, V, Nb, Ta). For the analysis of dislocation structure and mobility, we employ a combined approach based on accurate first-principles calculations of the shear energetics and the modified semi-discrete 2D Peierls-Nabarro model with an ab-initio parametrization of the restoring forces. Based on our analysis of dislocation structure and mobility, we provide predictions of temperature yield stress behavior of PGM-based intermetallics, show that their dislocation properties are closely connected with features of the electronic structure and the L1 2 → D0 19 structural stability, and demonstrate the dramatic difference in dislocation structure and the mechanical behavior between PGM alloys with IVA and VA group elements.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium Proceedings
EditorsM.J. Mills, H. Inui, H. Clemens, C.-L. Fu
Pages511-516
Number of pages6
Volume842
Publication statusPublished - 2005
Event2004 MRS Fall Meeting - Boston, MA, United States
Duration: Nov 29 2004Dec 1 2004

Other

Other2004 MRS Fall Meeting
CountryUnited States
CityBoston, MA
Period11/29/0412/1/04

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Phase stability
Platinum
Intermetallics
Yield stress
Metals
High temperature applications
Chemical elements
Temperature
Electronic structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Kontsevoi, O. Y., Gornostyrev, Y. N., & Freeman, A. J. (2005). Dislocation structure, phase stability and yield stress behavior of ultra-high temperature L1 2 intermetallics: Combined first Principles-Peierls-Nabarro approach. In M. J. Mills, H. Inui, H. Clemens, & C-L. Fu (Eds.), Materials Research Society Symposium Proceedings (Vol. 842, pp. 511-516). [S2.7]

Dislocation structure, phase stability and yield stress behavior of ultra-high temperature L1 2 intermetallics : Combined first Principles-Peierls-Nabarro approach. / Kontsevoi, Oleg Y.; Gornostyrev, Yuri N.; Freeman, Arthur J.

Materials Research Society Symposium Proceedings. ed. / M.J. Mills; H. Inui; H. Clemens; C.-L. Fu. Vol. 842 2005. p. 511-516 S2.7.

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

Kontsevoi, OY, Gornostyrev, YN & Freeman, AJ 2005, Dislocation structure, phase stability and yield stress behavior of ultra-high temperature L1 2 intermetallics: Combined first Principles-Peierls-Nabarro approach. in MJ Mills, H Inui, H Clemens & C-L Fu (eds), Materials Research Society Symposium Proceedings. vol. 842, S2.7, pp. 511-516, 2004 MRS Fall Meeting, Boston, MA, United States, 11/29/04.
Kontsevoi OY, Gornostyrev YN, Freeman AJ. Dislocation structure, phase stability and yield stress behavior of ultra-high temperature L1 2 intermetallics: Combined first Principles-Peierls-Nabarro approach. In Mills MJ, Inui H, Clemens H, Fu C-L, editors, Materials Research Society Symposium Proceedings. Vol. 842. 2005. p. 511-516. S2.7
Kontsevoi, Oleg Y. ; Gornostyrev, Yuri N. ; Freeman, Arthur J. / Dislocation structure, phase stability and yield stress behavior of ultra-high temperature L1 2 intermetallics : Combined first Principles-Peierls-Nabarro approach. Materials Research Society Symposium Proceedings. editor / M.J. Mills ; H. Inui ; H. Clemens ; C.-L. Fu. Vol. 842 2005. pp. 511-516
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