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First-principles investigation of perfect and diffuse antiphase boundaries in HCP-based Ti-Al alloys

van de Walle, A. and Asta, M. (2002) First-principles investigation of perfect and diffuse antiphase boundaries in HCP-based Ti-Al alloys. Metallurgical and Material Transactions A, 33 (3). pp. 735-741. ISSN 1073-5623. doi:10.1007/s11661-002-0139-9.

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First-principles thermodynamic models based on the cluster expansion formalism, Monte Carlo simulations, and quantum-mechanical total energy calculations are employed to compute short-range-order (SRO) parameters and diffuse-antiphase-boundary energies in hcp-based α-Ti-Al alloys. Our calculations unambiguously reveal a substantial amount of SRO is present in α-Ti-6 Al and that, at typical processing temperatures and concentrations, the diffuse antiphase boundaries (DAPB) energies associated with a single dislocation slip can reach 25 mJ/m^2. We find very little anisotropy between the energies of DAPBs lying in the basal and prism planes. Perfect antiphase boundaries in DO_(19)-ordered Ti_3Al are also investigated and their interfacial energies, interfacial stresses, and local displacements are calculated from first principles through direct supercell calculations. Our results are discussed in light of mechanical property measurements and deformation microstructure studies in α-Ti-Al alloys.

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van de Walle, A.0000-0002-3415-1494
Asta, M.0000-0002-8968-321X
Additional Information:© 2001 Springer. We are grateful for numerous helpful discussions with Dr. T. Neeraj and Prof. M. Mills from The Ohio State University who suggested this problem, and who provided us with a copy of the dissertation cited in Ref. [3]. This research was supported by the National Science Foundation under program DMR-0080766.
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Issue or Number:3
Record Number:CaltechAUTHORS:20111104-124631983
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:27631
Deposited By: Tony Diaz
Deposited On:07 Nov 2011 19:02
Last Modified:09 Nov 2021 16:50

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