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

Result code in 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>

Alternative codes found

RIV/61989100:27740/18:10240000

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

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

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

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

Carbon

ISSN

0008-6223

e-ISSN

—

Volume of the periodical

137

Issue of the periodical within the volume

2018

Country of publishing house

GB - UNITED KINGDOM

Number of pages

9

Pages from-to

156-164

UT code for WoS article

000440661700017

EID of the result in the Scopus database

2-s2.0-85047978799