First Principles Density Functional Theory Prediction of the Crystal Structure and the Elastic Properties of Mo<sub>2</sub>ZrB<sub>2</sub> and Mo<sub>2</sub>HfB<sub>2</sub>

First Principles Density Functional Theory Prediction of the Crystal Structure and the Elastic Properties of Mo<sub>2</sub>ZrB<sub>2</sub> and Mo<sub>2</sub>HfB<sub>2</sub>

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 Mo<sub>2</sub>B, MB and MB<sub>2</sub>. Recently, it was found that there is also ternary Mo<su...

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Bibliographic Details
Main Authors: Rachid Stefan Touzani, Manja Krüger
Format: Article
Language:English
Published: MDPI AG 2020-09-01
Series:Crystals
Subjects:
density functional theory
elastic properties
crystal structure
borides
intermetallics
molybdenum based alloys
Online Access:https://www.mdpi.com/2073-4352/10/10/865

Internet

https://www.mdpi.com/2073-4352/10/10/865

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