Effect of zirconium doping on the mechanical properties of W1−x Zr x B2 on the basis of first‑principles calculations and magnetron sputtered films

• Autorzy: Maździarz Marcin , Psiuk Rafał , Krawczyńska Agnieszka , Lewandowska Malgorzata , Mościcki Tomasz

Identyfikatory

DOI

10.1007/s43452-022-00513-6

• Języki publikacji: EN

Abstrakty

EN

Potentially superhard polymorphs, hP6-P6/mmc-WB and hP3-P6/mmm-WB, were thoroughly analyzed with zirconium doping in the range of x=0-25%, within the framework of the first-principles density functional theory, from both a structural and a mechanical point of view. The obtained results were subsequently compared with the properties of material deposited by the magnetron sputtering method. All predicted structures are mechanically and thermodynamically stable. Theoretical calculations suggest a decrease in hardness and fracture toughness of the hP6 phase with zirconium doping but no such effect on the hP3 phase. It was observed that an additional defect in the analyzed structure significantly weakens the hP6 phase but strengthens the hP3 phase. The deposited films are characterized by greater hardness but lower fracture toughness. The results of experiments show that not only is solid solution hardening responsible for strengthening the predicted new material but also the change in microstructure, the Hall–Petch effect and vacancies.

Słowa kluczowe

EN

ab initio; transition metal borides; mechanical properties; magnetron sputtered coatings; hardness

PL

właściwości mechaniczne; twardość; metal

• Wydawca: Springer ; Wrocław University of Science and Technology
• Czasopismo: Archives of Civil and Mechanical Engineering
• Rocznik: 2022
• Tom: Vol. 22, no. 4
• Strony: art. no. e193, 2022
• Opis fizyczny: Bibliogr. 56 poz., rys., wykr.

Twórcy

autor

Maździarz Marcin

• Institute of Fundamental Technological Research Polish Academy of Sciences, Pawińskiego 5B, Warsaw 02-106, Poland

autor

Psiuk Rafał

• Institute of Fundamental Technological Research Polish Academy of Sciences, Pawińskiego 5B, Warsaw 02-106, Poland

autor

Krawczyńska Agnieszka

• Faculty of Materials Science and Engineering, Warsaw University of Technology, Wołoska 141, Warsaw 02-507, Poland

autor

Lewandowska Malgorzata

• Faculty of Materials Science and Engineering, Warsaw University of Technology, Wołoska 141, Warsaw 02-507, Poland

autor

Mościcki Tomasz

• Institute of Fundamental Technological Research Polish Academy of Sciences, Pawińskiego 5B, Warsaw 02-106, Poland

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Uwagi

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Opracowanie rekordu ze środków MEiN, umowa nr SONP/SP/546092/2022 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2022-2023)