Stress-dependent solute energetics in W–Re alloys from first-principles calculations
Abstract
Here, we present a systematic study of Re solute transport energetics in W using density functional theory calculations. The study focuses on substitutional solute diffusion in the presence of dislocation strain fields as a first step toward capturing the essential physics of solid solution hardening/softening in W–Re alloys. We calculate the heat of solution, the vacancy formation energy and the solute migration energy as functions of both hydrostatic and shear strains. Our results show that the vacancy formation energy scales with hydrostatic deformation, whereas it decreases with increasing shear strain. The migration energy decreases with hydrostatic deformation, whereas it displays path-length-dependent behavior under shear deformation. In addition, we compute the binding energies of an Re solute atom to the cores of $$1/2 \langle 111 \rangle$$ screw and edge dislocations, and find the binding energy to be highest in the tensile lobe of the edge core. Finally, we obtain the dilatational stress due to a solute atom as a function of distance. Our calculations are then used to parameterize the jump rate of Re atoms in W as a function of the underlying stress state.
- Authors:
-
- California Institute of Technology (CalTech), Pasadena, CA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1811770
- Alternate Identifier(s):
- OSTI ID: 1556704
- Report Number(s):
- LLNL-JRNL-663786
Journal ID: ISSN 1359-6454; 785089
- Grant/Contract Number:
- AC52-07NA27344; AC52–07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 80; Journal Issue: N/A; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; materials science; solid state physics; applied stress; vacancy-formation energy; solute-migration energy; dislocation-solute interaction; solid-solution strengthening
Citation Formats
Hossain, M. Z., and Marian, Jaime. Stress-dependent solute energetics in W–Re alloys from first-principles calculations. United States: N. p., 2014.
Web. doi:10.1016/j.actamat.2014.07.028.
Hossain, M. Z., & Marian, Jaime. Stress-dependent solute energetics in W–Re alloys from first-principles calculations. United States. https://doi.org/10.1016/j.actamat.2014.07.028
Hossain, M. Z., and Marian, Jaime. Sun .
"Stress-dependent solute energetics in W–Re alloys from first-principles calculations". United States. https://doi.org/10.1016/j.actamat.2014.07.028. https://www.osti.gov/servlets/purl/1811770.
@article{osti_1811770,
title = {Stress-dependent solute energetics in W–Re alloys from first-principles calculations},
author = {Hossain, M. Z. and Marian, Jaime},
abstractNote = {Here, we present a systematic study of Re solute transport energetics in W using density functional theory calculations. The study focuses on substitutional solute diffusion in the presence of dislocation strain fields as a first step toward capturing the essential physics of solid solution hardening/softening in W–Re alloys. We calculate the heat of solution, the vacancy formation energy and the solute migration energy as functions of both hydrostatic and shear strains. Our results show that the vacancy formation energy scales with hydrostatic deformation, whereas it decreases with increasing shear strain. The migration energy decreases with hydrostatic deformation, whereas it displays path-length-dependent behavior under shear deformation. In addition, we compute the binding energies of an Re solute atom to the cores of $1/2 \langle 111 \rangle$ screw and edge dislocations, and find the binding energy to be highest in the tensile lobe of the edge core. Finally, we obtain the dilatational stress due to a solute atom as a function of distance. Our calculations are then used to parameterize the jump rate of Re atoms in W as a function of the underlying stress state.},
doi = {10.1016/j.actamat.2014.07.028},
journal = {Acta Materialia},
number = N/A,
volume = 80,
place = {United States},
year = {Sun Aug 24 00:00:00 EDT 2014},
month = {Sun Aug 24 00:00:00 EDT 2014}
}
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Works referencing / citing this record:
Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten
journal, January 2019
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- Metals, Vol. 9, Issue 252
Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten
journal, February 2019
- Zhao, Yue; Dezerald, Lucile; Marian, Jaime
- Metals, Vol. 9, Issue 2