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

Thomas Leiner

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

Thomas Leiner

Chair of Physical Metallurgy (420)

Research output: Thesis › Master'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 contribution	Einfluss der Stapelordnung auf die Stabilität von Übergangsmetalldiboriden
Original language	English
Qualification	Dipl.-Ing.
Awarding Institution	Montanuniversität
Supervisors/Advisors	Holec, David, Supervisor (internal)
Award date	25 Jun 2021
Publication status	Published - 2021

Bibliographical note

embargoed until null

Keywords

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

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Cite this

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title = "Impact of the stacking sequence on the stability of transition-metal diborides",

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.",

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T1 - Impact of the stacking sequence on the stability of transition-metal diborides

AU - Leiner, Thomas

N1 - embargoed until null

PY - 2021

Y1 - 2021

N2 - 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.

AB - 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.

KW - ab-initio

KW - Übergangsmetall

KW - Diboride

KW - Phonopy

KW - Übergangsmetalldiboride

KW - VASP

KW - GADGET

KW - Stapelfehler

KW - Stapelung

KW - ab-initio

KW - transitionmetal

KW - diborides

KW - Phonopy

KW - transitionmetal-diborides

KW - VASP

KW - GADGET

KW - stacking fault

KW - stacking

M3 - Master's Thesis

ER -