Bending modes, elastic constants and mechanical stability of graphitic systems

Savini, G.; Dappe, Yannick J.; Öberg, Sven; Charlier, Jean‐Christophe; Katsnelson, M. I.; Fasolino, A.

doi:10.1016/j.carbon.2010.08.042

Cited by 158 publications

(125 citation statements)

References 45 publications

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“…[128] 1079 ± 5 124 ± 5 578 ± 2 The best functional for describing simultaneously the elastic constants of both graphite and diamond is the PBE+D3+BJ, although the other C 6 functionals perform reasonably well and the non-local functional perform worse, albeit giving an improved description compared to LDA. These results are in good agreement with other theoretical works [129,130]. …”

Section: Elastic Constantssupporting

confidence: 82%

Development and applications of theoretical algorithms for simulations of materials at extreme conditions

Mosyagin¹

2017

Linköping Studies in Science and Technology. Dissertations

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The cover image is inspired by the melding of solid state physics and computer science.During the course of research underlying this thesis, Igor Mosyagin was enrolled in Agora Materiae, a multidisciplinary doctoral program at Linköping University, Sweden. © Igor MosyaginISBN 978-91-7685-543-0 ISSN 0345-7524 Typeset using L A T E X, cursing, and unicornsPrinted by LiU-Tryck, Linköping 2017 to my family especially to Oscar! The real cat, the best cat Abstract Materials at extreme conditions exhibit properties that differ substantially from ambient conditions. High pressure and high temperature expose anharmonic, non-linear behavior, and can provoke phase transitions among other effects. Experimental setups to study that sort of effects are typically costly and experiments themselves are laborious. It is common to apply theoretical techniques in order to provide a road-map for experimental research. In this thesis I cover computational algorithms based on first-principles calculations for high-temperature and high-pressure conditions. The two thoroughly described algorithms are: 1) the free energy studies using temperature-dependent effective potential method (TDEP), and 2) a higher-order elastic constants calculation procedure. The algorithms are described in an easy to follow manner with motivation for every step covered.The Free energy calculation algorithm is demonstrated with applications to hexagonal close-packed Iron at the conditions close to the inner Earth Core's. The algorithm of elastic constants calculation is demonstrated with application to Molybdenum, Tantalum, and Niobium. Other projects included in the thesis are the study of effects of van der Waals corrections on the graphite and diamond equations of state. Svensk sammanfattningMaterial vid extrema förhållanden uppvisar egenskaper som skiljer sig avsevärt från omgivningsförhållanden. Högt tryck och hög temperatur exponera anharmonicity, icke-linjärt beteende, och kan framkalla fasövergångar bland andra effekter. Experimentella uppställningar för att studera denna typ av effekterär vanligtvis dyra och experiment självaär mödosam. Detär vanligt att tillämpa teoretiska metoder för att ge en färdplan för experimentell forskning. I denna avhandling täcker jag beräkningsalgoritmer baserat på första principer beräkningar för hög temperatur och högt tryck. De två grundligt beskrivna algoritmerär: 1) den fria energin studier med temperaturberoende effektiv potentiell metod (TDEP), och 2) en högre ordning elastiska konstantberäkningsproceduren. Algoritmerna beskrivs i en lätt att följa sätt med motivation för varje steg som omfattas.Den fria energiberäkningsalgoritm visas med program till hexagonal tätpackad järn på villkoren nära jordens inre kärna. Algoritmen av elastiska konstanter beräkning demonstreras med tillämpning till molybden, tantal, och niob. Andra projekt som ingår i avhandlingenär effekterna av van der Waals-korrigeringar på tillståndsekvation och elastiska konstanter i grafit och diamant. AcknowledgmentThis thesis is a summary of my Ph...

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Section: Elastic Constantssupporting

confidence: 82%

Development and applications of theoretical algorithms for simulations of materials at extreme conditions

Mosyagin¹

2017

Linköping Studies in Science and Technology. Dissertations

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“…(2) yields κ = (0.69 ± 0.01) eV per layer and C 44 = (5.8 ± 0.02) × 10 8 Pa. This value of C 44 is much lower than the experimental value of 5.03 × 10 9 Pa [39] due to the too small corrugation energy of LCBOPII which gives a difference of about 1.5 meV/atom against about 10 meV/atom [46,47]between AA and AB graphite stacking. As a consequence, the transverse modes of graphite for wavevectors parallel to the c-axis shown in the inset of Fig.…”

Section: Quadratic Za Dispersion and Bending Rigiditymentioning

confidence: 89%

Phonons of graphene and graphitic materials derived from the empirical potential LCBOPII

2011

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We present the interatomic force constants and phonon dispersions of graphite and graphene from the LCBOPII empirical bond order potential. We find a good agreement with experimental results, particularly in comparison to other bond order potentials. From the flexural mode we determine the bending rigidity of graphene to be 0.69 eV at zero temperature. We discuss the large increase of this constant with temperature and argue that derivation of force constants from experimental values should take this feature into account. We examine also other graphitic systems, including multilayer graphene for which we show that the splitting of the flexural mode can provide a tool for characterization.

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“…The first one is due to the small overlaps between the electronic densities of the two subsystems, leading to a small covalence which is repulsive in the case of graphitic materials. [40][41][42] This contribution has been treated perturbatively, by expanding the wave-functions and consequently the operators with respect to the overlaps. The second contribution arises from the charge fluctuations in each subsystem, which generate quantum dipole-dipole interactions.…”

Section: B Interaction Energy and Van Der Waals Forcesmentioning

confidence: 99%

C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction

Abad

Dappe

Martínez

et al. 2011

The Journal of Chemical Physics

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We analyze the benzene/Au(111) interface taking into account charging energy effects to properly describe the electronic structure of the interface and van der Waals interactions to obtain the adsorption energy and geometry. We also analyze the interface dipoles and discuss the barrier formation as a function of the metal work-function. We interpret our DFT calculations within the induced density of interface states (IDIS) model. Our results compare well with experimental and other theoretical results, showing that the dipole formation of these interfaces is due to the charge transfer between the metal and benzene, as described in the IDIS model.

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Bending modes, elastic constants and mechanical stability of graphitic systems

Cited by 158 publications

References 45 publications

Development and applications of theoretical algorithms for simulations of materials at extreme conditions

Development and applications of theoretical algorithms for simulations of materials at extreme conditions

Phonons of graphene and graphitic materials derived from the empirical potential LCBOPII

C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction

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