About: Electro-structural correlations, elastic and optical properties among the nanolaminated ternary carbides Zr(2)AC

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About: Electro-structural correlations, elastic and optical properties among the nanolaminated ternary carbides Zr(2)AC Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We have performed ab initio calculations for the nanolaminates Zr(2)AC (A = Ti, In, Tl, Si, Ge, Sn, Pb, P. As, S) ceramics to study their electronic structure, elastic and optical properties. In this work, we used the accurate augmented plane wave plus local orbital method with density functional theory to find the equilibrium structural parameters, dielectric functions and to compute the full elastic tensors. The obtained elastic constants were used to quantify the stiffness of the Zr(2)AC phases and to appraise their mechanical stability. The relationship between elastic, electronic and valence electron concentration is discussed. Our results show that the bulk modulus and shear modulus increase across the periodic table for Zr(2)AC. Furthermore, trends in elastic stiffness are well explained in terms of electronic structure analysis, as occupation of valence electrons in states near the Fermi level of Zr(2)AC. We show that increments of bulk moduli originate from additional valence electrons fillin We have performed ab initio calculations for the nanolaminates Zr(2)AC (A = Ti, In, Tl, Si, Ge, Sn, Pb, P. As, S) ceramics to study their electronic structure, elastic and optical properties. In this work, we used the accurate augmented plane wave plus local orbital method with density functional theory to find the equilibrium structural parameters, dielectric functions and to compute the full elastic tensors. The obtained elastic constants were used to quantify the stiffness of the Zr(2)AC phases and to appraise their mechanical stability. The relationship between elastic, electronic and valence electron concentration is discussed. Our results show that the bulk modulus and shear modulus increase across the periodic table for Zr(2)AC. Furthermore, trends in elastic stiffness are well explained in terms of electronic structure analysis, as occupation of valence electrons in states near the Fermi level of Zr(2)AC. We show that increments of bulk moduli originate from additional valence electrons fillin (en)
Title	Electro-structural correlations, elastic and optical properties among the nanolaminated ternary carbides Zr(2)AC Electro-structural correlations, elastic and optical properties among the nanolaminated ternary carbides Zr(2)AC (en)
skos:prefLabel	Electro-structural correlations, elastic and optical properties among the nanolaminated ternary carbides Zr(2)AC Electro-structural correlations, elastic and optical properties among the nanolaminated ternary carbides Zr(2)AC (en)
skos:notation	RIV/60076658:12640/10:00012444!RIV11-MSM-12640___
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	5
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Ústav fyzikální biologie
http://linked.open...dnocenehoVysledku	256811
http://linked.open...ai/riv/idVysledku	RIV/60076658:12640/10:00012444
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Electronic structure; Elastic and mechanical properties; MAX phase; Optical properties (en)
http://linked.open.../riv/klicoveSlovo	Electronic structure Elastic and mechanical properties MAX phase Optical properties
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[6136D16A434B]
http://linked.open...i/riv/nazevZdroje	Solid State Sciences
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	12
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Goumri-Said, Souraya Kanoun, Mohammed Benali Merad, Abdelkarim E
http://linked.open...ain/vavai/riv/wos	000279125700040
issn	1293-2558
number of pages	12 (xsd:int)
http://localhost/t...ganizacniJednotka	12640

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