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Title: Stress-dependent solute energetics in W–Re alloys from first-principles calculations

Journal Article · · Acta Materialia
 [1];  [2]
  1. California Institute of Technology (CalTech), Pasadena, CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
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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.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC52-07NA27344; AC52–07NA27344
OSTI ID:
1811770
Alternate ID(s):
OSTI ID: 1556704
Report Number(s):
LLNL-JRNL-663786; 785089
Journal Information:
Acta Materialia, Vol. 80, Issue N/A; ISSN 1359-6454
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 32 works
Citation information provided by
Web of Science

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Cited By (2)

Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten journal January 2019
Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten journal February 2019

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Related Subjects

36 MATERIALS SCIENCE
materials science
solid state physics
applied stress
vacancy-formation energy
solute-migration energy
dislocation-solute interaction
solid-solution strengthening