Pressure-induced ultra-incompressibility and superhardness of carbon nitrides

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F25%3A10258678" target="_blank" >RIV/61989100:27740/25:10258678 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/25:10500262

Výsledek na webu

<a href="https://journals.aps.org/prb/abstract/10.1103/53cc-sw28" target="_blank" >https://journals.aps.org/prb/abstract/10.1103/53cc-sw28</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/53cc-sw28" target="_blank" >10.1103/53cc-sw28</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Pressure-induced ultra-incompressibility and superhardness of carbon nitrides

Popis výsledku v původním jazyce

The recent experimental syntheses of carbon nitrides (oP8-CN, tI14-C3N4, tI24-CN2, and hP126-C3N4) have created great scientific interest in the long-standing debate on their stability, ultra-incompressibility, and superhardness [D. Laniel et al., Adv. Mater. 36, 2308030 (2024)]. Herein, this study presents a systematic investigation of pressure-induced variations in thermodynamic and dynamic stability for these materials using high-throughput first-principles calculations. The results demonstrate that all structures transition from thermodynamic instability at ambient pressure to stability under high pressure, showing excellent agreement with experimental results. Mechanical characterization at ambient conditions reveals intrinsic ultra-incompressibility and superhard characteristics across the series, with exceptional bulk moduli (339-399 GPa) and ideal strength values (37.8-41.8 GPa). Within the maximum pressure range considered, up to 160 GPa, bulk moduli increase by 238-260% and ideal strength improves by 181-327% compared to ambient-pressure values. Analysis of bond deformation trajectories reveals that the mechanical anisotropy originates from the cooperative alignment of C-N tetrahedral units. Electronic structure analysis shows that pressure-induced charge accumulation enhances sp-orbital hybridization between C and N atoms while suppressing electronic reorganization of N lone pairs, governing structural strengthening and toughening mechanisms. These findings advance the understanding of the newly synthesized C-N superhard materials, and they provide theoretical guidance for strengthening mechanisms under extreme high pressures.

Název v anglickém jazyce

Pressure-induced ultra-incompressibility and superhardness of carbon nitrides

Popis výsledku anglicky

The recent experimental syntheses of carbon nitrides (oP8-CN, tI14-C3N4, tI24-CN2, and hP126-C3N4) have created great scientific interest in the long-standing debate on their stability, ultra-incompressibility, and superhardness [D. Laniel et al., Adv. Mater. 36, 2308030 (2024)]. Herein, this study presents a systematic investigation of pressure-induced variations in thermodynamic and dynamic stability for these materials using high-throughput first-principles calculations. The results demonstrate that all structures transition from thermodynamic instability at ambient pressure to stability under high pressure, showing excellent agreement with experimental results. Mechanical characterization at ambient conditions reveals intrinsic ultra-incompressibility and superhard characteristics across the series, with exceptional bulk moduli (339-399 GPa) and ideal strength values (37.8-41.8 GPa). Within the maximum pressure range considered, up to 160 GPa, bulk moduli increase by 238-260% and ideal strength improves by 181-327% compared to ambient-pressure values. Analysis of bond deformation trajectories reveals that the mechanical anisotropy originates from the cooperative alignment of C-N tetrahedral units. Electronic structure analysis shows that pressure-induced charge accumulation enhances sp-orbital hybridization between C and N atoms while suppressing electronic reorganization of N lone pairs, governing structural strengthening and toughening mechanisms. These findings advance the understanding of the newly synthesized C-N superhard materials, and they provide theoretical guidance for strengthening mechanisms under extreme high pressures.

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

—

Návaznosti

—

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Physical review B

ISSN

2469-9950

e-ISSN

2469-9969

Svazek periodika

112

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

15

Strana od-do

014106

Kód UT WoS článku

001538305000004

EID výsledku v databázi Scopus

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