Impact of the stacking sequence on the stability of transition-metal diborides

Research output: ThesisMaster's Thesis

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Abstract

Transition-metal diborides are a very hard and brittle type of materials, which, among others,find uses as protective coatings. The investigated diborides (Cr, Hf, Mn, Mo, Nb, Re, Ta,Ti, V, Zr) occur in three different known stackings.In this work, these different stacking sequences of transition-metal diborides are explainedand the impact of the stacking sequence on the stability of diborides is investigated viaabinitiomethods and phonon analysis.Predictions about a possible stability of certain stackings were made and their behaviourwas compared to each other.
Translated title of the contributionEinfluss der Stapelordnung auf die Stabilität von Übergangsmetalldiboriden
Original languageEnglish
QualificationDipl.-Ing.
Awarding Institution
  • Montanuniversität
Supervisors/Advisors
  • Holec, David, Supervisor (internal)
Award date25 Jun 2021
Publication statusPublished - 2021

Bibliographical note

embargoed until null

Keywords

  • ab-initio
  • transitionmetal
  • diborides
  • Phonopy
  • transitionmetal-diborides
  • VASP
  • GADGET
  • stacking fault
  • stacking

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