Please use this identifier to cite or link to this item:
Title: First principles density functional theory prediction of the crystal structure and the elastic properties of Mo 2ZrB 2 and Mo 2HfB 2
Author(s): Touzani, Rachid Stefan
Krüger, ManjaLook up in the Integrated Authority File of the German National Library
Issue Date: 2020
Type: Article
Language: English
URN: urn:nbn:de:gbv:ma9:1-1981185920-365925
Subjects: Density functional theory
Elastic properties
Crystal structure
Abstract: The Molybdenum rich ternary alloys Mo-M-B (M = Zr, Hf) contain, next to the Mo solid solution (bcc Mo with small amounts of Zr or Hf as substitutional atoms), the binary borides Mo2B, MB and MB2. Recently, it was found that there is also ternary Mo2MB2, but the crystal structure and further properties are currently unknown. Density functional theory (DFT) calculations were used not only to predict the crystal structure of the Mo2MB2 phases, but also to estimate the isotropic and anisotropic elastic properties like bulk, shear and Young’s modulus, as well as the Vickers hardness of these new borides. Several known crystal structures that fulfill the criterion of the chemical composition were investigated, and the AlMn2B2 type structure seems to be the most stable crystal structure for Mo2HfB2 and Mo2ZrB2 as there are no signs of electronic or dynamic instability. Regarding the elastic properties, it was found that Mo2HfB2 shows higher elastic moduli and is less elastically anisotropic than Mo2ZrB2.
Open Access: Open access publication
License: (CC BY 4.0) Creative Commons Attribution 4.0(CC BY 4.0) Creative Commons Attribution 4.0
Sponsor/Funder: DFG-Publikationsfonds 2020
Journal Title: Crystals
Publisher: MDPI
Publisher Place: Basel
Volume: 10
Issue: 10
Original Publication: 10.3390/cryst10100865
Page Start: 1
Page End: 14
Appears in Collections:Fakultät für Maschinenbau (OA)

Files in This Item:
File Description SizeFormat 
Touzani et al._First principles_2020.pdfZweitveröffentlichung3.81 MBAdobe PDFThumbnail