High-throughput screening for superhard carbon and boron nitride allotropes with superior stiffness and strength

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F18%3A10240000" target="_blank" >RIV/61989100:27640/18:10240000 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27740/18:10240000

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0008622318304792?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0008622318304792?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.carbon.2018.05.020" target="_blank" >10.1016/j.carbon.2018.05.020</a>

Jazyk výsledku

angličtina

Název v původním jazyce

High-throughput screening for superhard carbon and boron nitride allotropes with superior stiffness and strength

Popis výsledku v původním jazyce

In search of intrinsically superhard materials with superior stiffness and strength, we performed a comprehensive high-throughput hunting on hundreds of carbon and BN allotropes based on energetic and mechanical criteria. Our results suggest that at ambient pressure, an approximate linear relationship exists between the ideal strengths and elastic moduli in two allotrope regions with high elastic moduli, while no carbon (BN) allotrope can possess both superior stiffness and strength than diamond (c-BN). With further consideration of pressure induced stiffening and strengthening, it is interestingly found that the strength enhancement shows distinct characteristic trend, resulting in some intriguing ultrastiffening and strengthening phenomena. In particular, a superdense carbon allotrope termed as tI12-C was unexpectedly discovered to possess superior stiffness and strength than diamond under high pressure. Electronic structure analysis indicates that an increasing charge accumulation appearing in tI12-C under pressure is responsible for its ultra-stiffening and strengthening phenomena, differing from the appearance of abnormal charge depletions and the accompanied metallization in diamond under applied strain. These findings provide a fundamental basis for screening the novel superhard carbon and BN allotropes based on mechanical criteria, and highlight the importance to understand the effect of strain tunable electronic structure on mechanical response of materials.

Název v anglickém jazyce

High-throughput screening for superhard carbon and boron nitride allotropes with superior stiffness and strength

Popis výsledku anglicky

In search of intrinsically superhard materials with superior stiffness and strength, we performed a comprehensive high-throughput hunting on hundreds of carbon and BN allotropes based on energetic and mechanical criteria. Our results suggest that at ambient pressure, an approximate linear relationship exists between the ideal strengths and elastic moduli in two allotrope regions with high elastic moduli, while no carbon (BN) allotrope can possess both superior stiffness and strength than diamond (c-BN). With further consideration of pressure induced stiffening and strengthening, it is interestingly found that the strength enhancement shows distinct characteristic trend, resulting in some intriguing ultrastiffening and strengthening phenomena. In particular, a superdense carbon allotrope termed as tI12-C was unexpectedly discovered to possess superior stiffness and strength than diamond under high pressure. Electronic structure analysis indicates that an increasing charge accumulation appearing in tI12-C under pressure is responsible for its ultra-stiffening and strengthening phenomena, differing from the appearance of abnormal charge depletions and the accompanied metallization in diamond under applied strain. These findings provide a fundamental basis for screening the novel superhard carbon and BN allotropes based on mechanical criteria, and highlight the importance to understand the effect of strain tunable electronic structure on mechanical response of materials.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

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

Carbon

ISSN

0008-6223

e-ISSN

—

Svazek periodika

137

Číslo periodika v rámci svazku

2018

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

156-164

Kód UT WoS článku

000440661700017

EID výsledku v databázi Scopus

2-s2.0-85047978799