Interactions of point defects with stacking faults in oxygen-free phosphorus-containing copper
2015 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 462, 160-164 p.Article in journal (Refereed) Published
The interactions of stacking faults and point defects in oxygen-free phosphorus-containing copper are investigated using ab initio methods. Although monovacancies can act as traps for H impurities or OH groups, the calculations show that two vacancies only weakly bind with each other and this interaction terminates at the third nearest-neighbor distance. An interstitial P tends to form a Cu-P dumbbell-like cluster around the lattice site and can readily combine with a vacancy to become a substitutional impurity. It is also found that the intrinsic stacking-fault energy of copper strongly depends on the temperature as well as on the presences of point defects. The intrinsic stacking-fault energy varies between 20 and 77 mJ/m2 depending on the presence of point defects in the faulted region. These point defects are also found to affect the unstable stacking-fault energy, but they always increase the twinning tendency of copper. Among them, the substitutional P is found to have the strongest effects, decreasing the intrinsic stacking-fault energy and increasing the twinnability.
Place, publisher, year, edition, pages
2015. Vol. 462, 160-164 p.
Calculations, Copper, Impurities, Oxygen, Phosphorus, Point defects, Substitution reactions, Vacancies, Ab initio method, Dumbbell likes, Intrinsic stacking fault, Lattice sites, Monovacancies, Nearest neighbor distance, Stacking fault energies, Substitutional impurities
IdentifiersURN: urn:nbn:se:kth:diva-166923DOI: 10.1016/j.jnucmat.2015.03.041ISI: 000357545900018ScopusID: 2-s2.0-84927137336OAI: oai:DiVA.org:kth-166923DiVA: diva2:818675
FunderSwedish Foundation for Strategic Research
QC 201506092015-06-092015-05-212015-08-25Bibliographically approved