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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216305:26210/18:PU129954

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Materials

ISSN

1996-1944

e-ISSN

—

Svazek periodika

11

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

17

Strana od-do

2263

Kód UT WoS článku

000451755500198

EID výsledku v databázi Scopus

2-s2.0-85056458652