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Atomistic investigation of the impact of phosphorus impurities on the tungsten grain boundary decohesion

Olsson, Pär LU ; Hiremath, Praveenkumar LU and Melin, Solveig LU (2023) In Computational Materials Science 219.
Abstract

In the present work, we have generated a new second-nearest neighbour modified embedded atom method potential (2NN-MEAM) for the W–P system to investigate the impact of P impurity segregation on the strength of symmetric ⟨110⟩ tilt coincident site lattice grain boundaries (GBs) in tungsten. By incorporating the impurity- induced reduction of the work of separation in the fitting strategy, we have produced a potential that predicts decohesion behaviour as found by ab initio density functional theory (DFT) modelling. Analysis of the GB work of separation and generalized stacking fault energy data derived from DFT and the 2NN-MEAM potential show that P-impurities reduce the resistance to both cleavage and slip. Mode I tensile simulations... (More)

In the present work, we have generated a new second-nearest neighbour modified embedded atom method potential (2NN-MEAM) for the W–P system to investigate the impact of P impurity segregation on the strength of symmetric ⟨110⟩ tilt coincident site lattice grain boundaries (GBs) in tungsten. By incorporating the impurity- induced reduction of the work of separation in the fitting strategy, we have produced a potential that predicts decohesion behaviour as found by ab initio density functional theory (DFT) modelling. Analysis of the GB work of separation and generalized stacking fault energy data derived from DFT and the 2NN-MEAM potential show that P-impurities reduce the resistance to both cleavage and slip. Mode I tensile simulations reveal that the most dominant mode of GB failure is cleavage and that pristine GBs, which are initially ductile, on most
accounts change to brittle upon introduction of impurities. Such tendencies are in line with experimentally observed correlations between P-impurity content and reduced ductility
(Less)
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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Korngräns försprödning, Volfram, Fosfor, Atommodellering
in
Computational Materials Science
volume
219
article number
112017
publisher
Elsevier
external identifiers
  • scopus:85146051658
ISSN
0927-0256
DOI
10.1016/j.commatsci.2023.112017
project
Atomistic investigation of intergranular fracture in tungsten
language
English
LU publication?
yes
id
38f4305d-30c3-46e7-babc-65f12bfd2d93
date added to LUP
2023-01-11 06:59:55
date last changed
2024-08-04 14:47:16
@article{38f4305d-30c3-46e7-babc-65f12bfd2d93,
  abstract     = {{<br/>In the present work, we have generated a new second-nearest neighbour modified embedded atom method potential (2NN-MEAM) for the W–P system to investigate the impact of P impurity segregation on the strength of symmetric ⟨110⟩ tilt coincident site lattice grain boundaries (GBs) in tungsten. By incorporating the impurity- induced reduction of the work of separation in the fitting strategy, we have produced a potential that predicts decohesion behaviour as found by ab initio density functional theory (DFT) modelling. Analysis of the GB work of separation and generalized stacking fault energy data derived from DFT and the 2NN-MEAM potential show that P-impurities reduce the resistance to both cleavage and slip. Mode I tensile simulations reveal that the most dominant mode of GB failure is cleavage and that pristine GBs, which are initially ductile, on most<br/>accounts change to brittle upon introduction of impurities. Such tendencies are in line with experimentally observed correlations between P-impurity content and reduced ductility<br/>}},
  author       = {{Olsson, Pär and Hiremath, Praveenkumar and Melin, Solveig}},
  issn         = {{0927-0256}},
  keywords     = {{Korngräns försprödning; Volfram; Fosfor; Atommodellering}},
  language     = {{eng}},
  month        = {{01}},
  publisher    = {{Elsevier}},
  series       = {{Computational Materials Science}},
  title        = {{Atomistic investigation of the impact of phosphorus impurities on the tungsten grain boundary decohesion}},
  url          = {{https://lup.lub.lu.se/search/files/134369534/Olsson_2023b.pdf}},
  doi          = {{10.1016/j.commatsci.2023.112017}},
  volume       = {{219}},
  year         = {{2023}},
}