Impact of the stacking sequence on the stability of transition-metal diborides
Research output: Thesis › Master's Thesis
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2021.
Research output: Thesis › Master's Thesis
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TY - THES
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 -
