An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Sigma5(210) Grain Boundaries in Ni3Si

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dc.contributor.authorFriák, Martincs
dc.contributor.authorZelený, Martincs
dc.contributor.authorVšianská, Monikacs
dc.contributor.authorHolec, Davidcs
dc.contributor.authorŠob, Mojmírcs
dc.coverage.issue11cs
dc.coverage.volume11cs
dc.date.issued2018-11-13cs
dc.description.abstractUsing quantum-mechanical methods we calculate and analyze (tensorial) anisotropic elastic properties of the ground-state configurations of interface states associated with Sigma5(210) grain boundaries (GBs) in cubic L12-structure Ni3Si. We assess the mechanical stability of interface states with two different chemical compositions at the studied GB by checking rigorous elasticity-based Born stability criteria. In particular, we show that a GB variant containing both Ni and Si atoms at the interface is unstable with respect to shear deformation (one of the elastic constants, C55, is negative). This instability is found for a rectangular-parallelepiped supercell obtained when applying standard coincidence-lattice construction. Our elastic-constant analysis allowed us to identify a shear-deformation mode reducing the energy and, eventually, to obtain mechanically stable ground-state characterized by a shear-deformed parallelepiped supercell. Alternatively, we tested a stabilization of this GB interface state by Al substituents replacing Si atoms at the GB.We further discuss an atomistic origin of this instability in terms of the crystal orbital Hamilton population (COHP) and phonon dispersion calculations. We find that the unstable GB variant shows a very strong interaction between the Si atoms in the GB plane and Ni atoms in the 3rd plane off the GB interface. However, such bond reinforcement results in weakening of interaction between the Ni atoms in the 3rd plane and the Si atoms in the 5th plane making this GB variant mechanically unstable.en
dc.formattextcs
dc.format.extent2263--cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationMaterials . 2018, vol. 11, issue 11, p. 2263--.en
dc.identifier.doi10.3390/ma11112263cs
dc.identifier.issn1996-1944cs
dc.identifier.orcid0000-0003-1892-6859cs
dc.identifier.orcid0000-0001-6715-4088cs
dc.identifier.other151556cs
dc.identifier.researcheridF-9741-2014cs
dc.identifier.researcheridC-5602-2013cs
dc.identifier.scopus57076741200cs
dc.identifier.urihttp://hdl.handle.net/11012/181102
dc.language.isoencs
dc.relation.ispartofMaterialscs
dc.relation.urihttps://www.mdpi.com/1996-1944/11/11/2263cs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/1996-1944/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectNi3Sien
dc.subjectgrain boundariesen
dc.subjectelasticityen
dc.subjectab initioen
dc.subjectstabilityen
dc.subjectphononen
dc.subjectCOHPen
dc.titleAn Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Sigma5(210) Grain Boundaries in Ni3Sien
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-151556en
sync.item.dbtypeVAVen
sync.item.insts2025.02.03 15:48:59en
sync.item.modts2025.01.17 18:48:21en
thesis.grantorVysoké učení technické v Brně. Fakulta strojního inženýrství. Ústav materiálových věd a inženýrstvícs
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