master's thesis
High pressure structural systematics of metallic mononitrides

Ivan Kunac (2015)
Metadata
TitleStrukturna sistematika metalnih mononitrida na visokim tlakovima
AuthorIvan Kunac
Mentor(s)Igor Lukačević (thesis advisor)
Abstract
Metalni mononitridi su privukli značajnu pozornost kao novi materijali koji će služiti kao optički uređaji za pohranu podataka i integrirani krugovi visoke brzine. Upravo zbog njihovih jedinstvenih svojstava, poput relativno niske temperature termolize, odličnih električnih i optičkih svojstava, to je moguće. Predviđa se postojanje mnogih polimorfa metalnih mononitrida pri visokim tlakovima, ali ta teorijska predviđanja nisu pouzdana. Naše preciznije simulacije predviđaju strukturnu sistematiku za CuN i AgN pri visokim tlakovima s nizom kritičnih pojava koje se pojavljuju pri visokim tlakovima. Red faznog prijelaza određen je promjenama u volumenu, a stabilnost faza je određena pomoću minimalne entalpije promatranih faza. Tlakovi faznih prijelaza određeni su metodom zajedničke tangente.
KeywordsAb initio calculations Electronic bands structure Metallic mononitrides Structural systematic
Parallel title (English)High pressure structural systematics of metallic mononitrides
Committee MembersDenis Stanić
Igor Lukačević
Slavko Petrinšak
GranterSveučilište Josipa Jurja Strossmayera u Osijeku
Odjel za fiziku
Lower level organizational unitsZavod za eksperimentalnu i teorijsku fiziku
Katedra za teorijsku i računalnu fiziku
PlaceOsijek
StateCroatia
Scientific field, discipline, subdisciplineNATURAL SCIENCES
Physics
Condensed Matter Physics
Study programme typeuniversity
Study levelgraduate
Study programmePhysics
Academic title abbreviationmag. educ. phys. et inf.
Genremaster's thesis
Language Croatian
Defense date2015-11-16
Parallel abstract (English)
Metallic mononitrides have attracted considerable attention as new materials for optical storage devices and high speed integrated circuits, based on their unique properties, such as rather low thermal decomposition temperature, excellent electrical properties, and optical qualities. Many high-pressure polymorphs of metallic mononitrides are predicted to exist. However, previous theoretical predictions are not reliable. Our precise simulations predict a structural systematics for CuN and AgN with a sequence of critical phenomena occurring at high pressures. The orders of phase transitions are predicted on the basis of volume change and phase stability criterion is based on enthalpy minima of observed phases. Phase transition pressures are obtained using the common tangent method.
Parallel keywords (Croatian)Ab initio računi Elektronska struktura vrpci Metalni mononitridi Strukturna sistematika
Resource typetext
Access conditionOpen access
Terms of usehttp://rightsstatements.org/vocab/InC/1.0/
URN:NBNhttps://urn.nsk.hr/urn:nbn:hr:160:668253
CommitterMirna Šušak Lukačević