Simulation of chemical bond distributions and phase transformation in carbon chains / Wong C. H.,Buntov E. A.,Rychkov V. N.,Guseva M. B.,Zatsepin A. F. // CARBON. - 2017. - V. 114, l. . - P. 106-110.

ISSN/EISSN:

0008-6223 / 1873-3891

Type:

Article

Abstract:

In the present work we develop a Monte Carlo algorithm of the carbon chains ordered into 2D hexagonal array. The chemical bond of the chained carbon is computed from 1 K to 1300 K. Our model confirms that the beta phase is more energetic preferable at low temperatures but the system prefers to switch into alpha phase at high temperatures. Based on the thermal effect on the bond distributions of the carbon chains, the bond softening temperature is observed at 500 K. The bond softening temperature is higher in the presence of interstitial doping but it does not change with the length of nanowire. The elastic modulus of the carbon chains is 1.7 TPa at 5 K and the thermal expansion is +7 x 10(-5) K-1 at 300 K via monitoring the collective atomic vibrations and bond distributions. Thermal fluctuation in terms of heat capacity as a function of temperatures is computed in order to study the phase transition across melting point. The heat capacity anomaly initiates around 3800 K. (C) 2016 Elsevier Ltd. All rights reserved.

Author keywords:

2-DIMENSIONAL XY-MODEL; RAMAN-SPECTROSCOPY; CARBYNE; ATOMS

DOI:

10.1016/j.carbon.2016.12.009

Web of Science ID:

ISI:000393249600013

Соавторы в МНС:

Другие поля

Поле	Значение
Month	APR
Publisher	PERGAMON-ELSEVIER SCIENCE LTD
Address	THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
Language	English
EISSN	1873-3891
Keywords-Plus	2-DIMENSIONAL XY-MODEL; RAMAN-SPECTROSCOPY; CARBYNE; ATOMS
Research-Areas	Chemistry; Materials Science
Web-of-Science-Categories	Chemistry, Physical; Materials Science, Multidisciplinary
Author-Email	ch.kh.vong@urfu.ru
ResearcherID-Numbers	Buntov, Evgeny/F-8760-2010
ORCID-Numbers	Buntov, Evgeny/0000-0003-3255-9039
Funding-Acknowledgement	Government of the Russian Federation {[}02.A03.21.0006]
Funding-Text	The work was supported by Act 211 of Government of the Russian Federation, contract No 02.A03.21.0006.
Number-of-Cited-References	32
Usage-Count-Last-180-days	4
Usage-Count-Since-2013	19
Journal-ISO	Carbon
Doc-Delivery-Number	EJ5HY