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Title: Effects of Transition Metals on the Grain Boundary Cohesion in Tungsten

Abstract

We report on the effects of alloying transition metals on the interfacial cohesion of W {Sigma}27<110>{l_brace}525{r_brace} symmetrical tilt grain boundary (GB). Density-functional-theory calculations show that the effects are related to the sensitivity of the d-orbital's occupation with respect to the atomic environments at the GB. Systematic trends of cleavage energy as a function of the electronic valence of the impurities were observed across different interfacial positions. Segregation formation energies were calculated to study the stability of the substitutional sites. All of the energetically preferred sites also correspond to the positions at which the alloying elements increase the GB cleavage energy. For each element, the more stable the configuration, the higher the cleavage energy. This finding is crucial in designing polycrystalline W-alloys with improved fracture toughness. Considering the solubility limit, the results suggest that Ta, Nb, Re, Ru, and Os are potential additives against intergranular fracture.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1036408
Report Number(s):
PNNL-SA-83321
Journal ID: ISSN 1359-6462; SCMAF7; 45390; AT6020100; TRN: US201206%%282
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Scripta Materialia
Additional Journal Information:
Journal Volume: 66; Journal Issue: 8; Journal ID: ISSN 1359-6462
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ADDITIVES; CLEAVAGE; CONFIGURATION; FRACTURE PROPERTIES; IMPURITIES; OCCUPATIONS; SEGREGATION; SENSITIVITY; SOLUBILITY; STABILITY; TRANSITION ELEMENTS; TUNGSTEN; VALENCE; tungsten, grain boundary, cohesion, transition metals, fusion materials; Environmental Molecular Sciences Laboratory

Citation Formats

Setyawan, Wahyu, and Kurtz, Richard J. Effects of Transition Metals on the Grain Boundary Cohesion in Tungsten. United States: N. p., 2012. Web. doi:10.1016/j.scriptamat.2012.01.002.
Setyawan, Wahyu, & Kurtz, Richard J. Effects of Transition Metals on the Grain Boundary Cohesion in Tungsten. United States. https://doi.org/10.1016/j.scriptamat.2012.01.002
Setyawan, Wahyu, and Kurtz, Richard J. 2012. "Effects of Transition Metals on the Grain Boundary Cohesion in Tungsten". United States. https://doi.org/10.1016/j.scriptamat.2012.01.002.
@article{osti_1036408,
title = {Effects of Transition Metals on the Grain Boundary Cohesion in Tungsten},
author = {Setyawan, Wahyu and Kurtz, Richard J},
abstractNote = {We report on the effects of alloying transition metals on the interfacial cohesion of W {Sigma}27<110>{l_brace}525{r_brace} symmetrical tilt grain boundary (GB). Density-functional-theory calculations show that the effects are related to the sensitivity of the d-orbital's occupation with respect to the atomic environments at the GB. Systematic trends of cleavage energy as a function of the electronic valence of the impurities were observed across different interfacial positions. Segregation formation energies were calculated to study the stability of the substitutional sites. All of the energetically preferred sites also correspond to the positions at which the alloying elements increase the GB cleavage energy. For each element, the more stable the configuration, the higher the cleavage energy. This finding is crucial in designing polycrystalline W-alloys with improved fracture toughness. Considering the solubility limit, the results suggest that Ta, Nb, Re, Ru, and Os are potential additives against intergranular fracture.},
doi = {10.1016/j.scriptamat.2012.01.002},
url = {https://www.osti.gov/biblio/1036408}, journal = {Scripta Materialia},
issn = {1359-6462},
number = 8,
volume = 66,
place = {United States},
year = {Sun Apr 01 00:00:00 EDT 2012},
month = {Sun Apr 01 00:00:00 EDT 2012}
}