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Sukhinin, Y. V.
Ising-like model of tilted phase transitions in Langmuir monolayers / Y. V. Sukhinin // Phys. Rev. B. - 2006. - Vol. 74, Is. 19. - Ст. 195423, DOI 10.1103/PhysRevB.74.195423. - Cited References: 27 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
MONTE-CARLO-SIMULATION
   FATTY-ACID MONOLAYERS
   AIR-WATER-INTERFACE
   AMPHIPHILE MONOLAYERS
   ROTATOR PHASES
   ALKANES
   DIAGRAM
   POTENTIALS
   ORDER
Аннотация: Two Ising models on a rectangular lattice (sigma(1) model and sigma(2) model) linked to three- and four-spin interactions are used to describe the sequence of tilted phase transitions in monolayers of amphiphilic long-chain molecules on an air-water surface. Starting from Morse atom-atom potentials self-consistent equations for basic thermal averages are derived in terms of a mean-field approximation. We employ the model for CH3(CH2)(18)COOH at two values of the molecule density and obtain all known tilted phases, including an intermediate one.

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Держатели документа:
Kirensky Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, 660036, Krasnoyarsk, Russian Federation
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    Theoretical study of elastic properties of SiC nanowires of different shapes / P. B. Sorokin [et al.] // J. Nanosci. Nanotechnol. - 2010. - Vol. 10, Is. 8. - P. 4992-4997, DOI 10.1166/jnn.2010.2424. - Cited Reference Count: 49. - Гранты: This work was partially supported by JSPS-RFBR collaborative grant 09-02-92107. The electronic structure calculations have been performed on the Joint Supercomputer Centre of the Russian Academy of Sciences. One of the authors (Pavel V. Avramov) acknowledges the encouragement of Professor K. Morokuma, research leader of Fukui Institute, Kyoto University and Dr. Alister Page for kind help and support. The geometry of all structures was visualized by ChemCraft software.SUP53/SUP. - Финансирующая организация: JSPS-RFBR [09-02-92107]; Fukui Institute, Kyoto University . - ISSN 1533-4880. - ISSN 1533-4899
Рубрики:
INITIO MOLECULAR-DYNAMICS
   SILICON-CARBIDE
   THERMAL-STABILITY
   CARBON NANOTUBES
   NANORODS
   GROWTH
   SURFACES
   NANOCRYSTALS
   POTENTIALS
   CONSTANTS
Кл.слова (ненормированные):
Silicon Carbide -- Nanowires -- Elastic Properties -- DFT -- Molecular Mechanics -- DFT -- Elastic properties -- Molecular mechanics -- Nanowires -- Silicon carbide -- Atomic structure -- Cubic phasis -- DFT -- Effective size -- Elastic properties -- SiC nanowire -- Silicon carbide nanowires -- Theoretical study -- Wire geometries -- Young's Modulus -- Crystal atomic structure -- Density functional theory -- Elastic moduli -- Elasticity -- Molecular mechanics -- Nanowires -- Wire -- Silicon carbide
Аннотация: The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular mechanics. Upon surface relaxation, surface reconstruction led to the splitting of the wire geometry, forming both hexagonal (surface) and cubic phases (bulk). The behavior of the pristine SiC wires under compression and stretching was studied and Young's moduli were obtained. For Y-shaped SiC nanowires the effective Young's moduli and behavior in inelastic regime were elucidated.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Sorokin, P.B.; Kvashnin, D.G.; Kvashnin, A.G.; Avramov, P. V.; Аврамов, Павел Вениаминович; Chernozatonskii, L.A.
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