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conferenceseries.com Joint Conference
July 17-18, 2017 Chicago, USA
International Conference on
DIAMOND AND CARBON MATERIALS & GRAPHENE AND SEMICONDUCTORS
Volume 6, Issue 6 (Suppl) J Material Sci Eng, an open access journal
ISSN: 2169-0022
Diamond and Carbon 2017 & Graphene 2017
July 17-18, 2017
Thermal expansion, elastic modulus and phase transition of carbyne:Astochastic model of chemical
bonds distribution
C H Wong1, E A Buntov1, V N Rychkov1, M B Guseva2 and A F Zatsepin1
1Ural Federal University, Russia
2Moscow State University, Russia
In the present work, we develop a powerful Monte Carlo algorithm of the carbon nanowires ordered into 3D hexagonal array.
A new routine has been developed to probe the phase transition between the alpha and beta carbyne based on the chemical
bond and atomic distributions. Our model confirms that the cumulene is the more preferable phase at low temperatures, but
it is switched into polyvne phase at high temperatures. The bond softening temperature across Peierls transition is observed
at 480 K. The higher Peierls transition temperature is observed in the presence of interstitial doping despite the transition
temperature shows length-independence. The elastic modulus of the carbon chains is 1.7 TPa at 5 K and the thermal expansion
is +70 µ K-1 at 300 K via. monitoring the collective atomic vibrations and chemical bond distributions. Thermal fluctuation in
terms of heat capacity as a function of temperatures shows that the melting point is around 3800 K. The carbon atoms along
the carbon nanowire arranged in relaxed state is unveiled at the end.
Biography
C H Wong has his expertise in Monte Carlo simulation and ab-initio calculation in Material Science. He has passion in searching for 300 K superconductors. He
admitted in an experimental physics group and was trained to conduct AC calorimetry in the resolution better than 5 decimal places during his Doctoral degree
in Hong Kong. He made contributions in capturing tiny superconducting signals in nanostructured materials and also discovered more fundamental physics of
superconductors based on the ultra-weak heat capacity anomaly. After he graduated in 2015, he explores in theoretical condensed matter physics as a Post-
doctoral Researcher in Russia, in order to design high temperature superconductors from theoretical point of view. He has constructed a stochastic model for
carbon nanowire carrying extremely large Debye frequency and proposes the algorithm towards stabilized carbon nanowires array.
C H Wong et al., J Material Sci Eng 2017, 6:6(Suppl)
DOI: 10.4172/2169-0022-C1-077