Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102176
Title: Simulation of chemical bond distributions and phase transformation in carbon chains
Authors: Wong, C. H.
Buntov, E. A.
Rychkov, V. N.
Guseva, M. B.
Zatsepin, A. F.
Issue Date: 2017
Publisher: Elsevier Ltd
Citation: Simulation of chemical bond distributions and phase transformation in carbon chains / C. H. Wong, E. A. Buntov, V. N. Rychkov, et al. — DOI 10.1016/j.carbon.2016.12.009 // Carbon. — 2017. — Vol. 114. — P. 106-110.
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 × 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. © 2016 Elsevier Ltd
Keywords: CHAINS
CHEMICAL BONDS
SPECIFIC HEAT
THERMAL EXPANSION
2D-HEXAGONAL ARRAYS
ATOMIC VIBRATION
BOND SOFTENING
CARBON CHAINS
HIGH TEMPERATURE
LOW TEMPERATURES
MONTE CARLO ALGORITHMS
THERMAL FLUCTUATIONS
PHASE TRANSITIONS
URI: http://hdl.handle.net/10995/102176
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85003749550
PURE ID: 1379238
2fb9a602-083d-43dc-9ece-992d91b4585c
ISSN: 86223
DOI: 10.1016/j.carbon.2016.12.009
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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