An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Sigma 5(210) Grain Boundaries in Ni3Si

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F18%3A00106458" target="_blank" >RIV/00216224:14310/18:00106458 - isvavai.cz</a>

Alternative codes found

RIV/00216305:26210/18:PU129954

Result on the web

<a href="https://www.mdpi.com/1996-1944/11/11/2263" target="_blank" >https://www.mdpi.com/1996-1944/11/11/2263</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/ma11112263" target="_blank" >10.3390/ma11112263</a>

Result language

angličtina

Original language name

An Ab Initio Study of Connections between Tensorial Elastic Properties and Chemical Bonds in Sigma 5(210) Grain Boundaries in Ni3Si

Original language description

Using quantum-mechanical methods we calculate and analyze (tensorial) anisotropic elastic properties of the ground-state configurations of interface states associated with Sigma 5(210) grain boundaries (GBs) in cubic L1(2)-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, C-55, 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.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2018

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Materials

ISSN

1996-1944

e-ISSN

—

Volume of the periodical

11

Issue of the periodical within the volume

11

Country of publishing house

CH - SWITZERLAND

Number of pages

17

Pages from-to

2263

UT code for WoS article

000451755500198

EID of the result in the Scopus database

2-s2.0-85056458652