Simulation of mechanical parameters of graphene using the DREIDING force field

The COMPASS force field: Validation for carbon nanoribbons

“…It is assumed that the force field parameters should repro- * asavin@center.chph.ras.ru † mikhail.mazo1@gmail.com duce the value of mechanical moduli and vibration spectrum of nanoparticles, but the standard parameter sets of the abovementioned force fields have been received taking into account only in-plane frequency spectrum or/and in-plane molecular mechanics. Taking into account out-of-plane vibrations made it possible to significantly improve the matching of the bending rigidity modulus and dispersion curves calculated in MD with the available experimental data and QM simulation for force fields Morse [36,37], MEAM [38] and DREIDING [39].…”

Buckling Analysis of Single-Layer Graphene Sheets Using Molecular Mechanics

“…Among them, ab-initio simulations (Kudin et al, 2001;Baumeier et al, 2007;Liu et al, 2007) are the most accurate tools available to investigate the behavior of nanomaterials, including their mechanics, but they demand a lot of computer power and so they are not always feasible for systems with very many atoms. For this reason, increasing attention has been given to molecular dynamics/statics formulations (Liew et al, 2004;Lu et al, 2009;Xiao et al, 2009;Zhao et al, 2009;Georgantzinos et al, 2012;Silvestre et al, 2012;Berinskii and Borodich, 2013;Davini, 2014;Theodosiou and Saravanos, 2014;Gamboa et al, 2015;Korobeynikov et al, 2015Korobeynikov et al, , 2018Budarapu et al, 2017;Davini et al, 2017;Genoese et al, 2017Genoese et al, , 2018aGenoese et al, ,b, 2019Hossain et al, 2018;Sgouros et al, 2018;Singh and Patel, 2018b) or their structural-mechanical approximations (e.g., nanoscale equivalent beam and truss models; Sakhaee-Pour, 2009a,b;Georgantzinos et al, 2010;Alzebdeh, 2012;Giannopoulos, 2012;Tserpes, 2012;Firouz-Abadi et al, 2016;Rafiee and Eskandariyun, 2017;Savvas and Stefanou, 2018) and to continuum models (Chang, 2010;Aminpour and Rizzi, 2016;Ghaffari et al, 2018;Singh and Patel, 2018a;Zhang et al, 2018).…”

“…Most of the research on graphene has focused on its rigidities, the frequencies of free vibration, and tensile failure properties and this has produced also a refinement of the parameters of simple bonding potentials (Genoese et al, 2017;Hossain et al, 2018;Korobeynikov et al, 2018), such as the DREIDING, the Stillinger-Weber or the modified Morse potentials. Currently, molecular statics formulations based on these potentials are considered to be the best compromise at the atomistic scale in non-linear contexts, where the simplicity of the models is a major requirement.…”

On the in-plane failure and post-failure behaviour of pristine and perforated single-layer graphene sheets

“…In this regard, ab-initio simulations [19][20][21] are the most accurate tools, even though they are computationally expensive and very time consuming. This is why many authors have shifted focus towards alternative approaches, viewing nanomaterials as continuum bodies [22][23][24][25], beam and truss structures [26][27][28][29][30] or Lagrangen systems [31,50,58,59], analysed using molecular dynamics or static methods. The latter are decidedly faster, by parity of interatomic potential and, for this reason, are used for the analysis of systems with very many atoms.…”

“…Being thought of as basic mechanical information, evaluation of the elastic constants and tensile strength of SLGSs has received much attention by several researchers [19-21, 26, 27, 29-34, 39-43, 46, 49, 50] and these efforts have also produced discernment about the interatomic potentials and a refinement of some their parameters [42,46,49,50]. Nevertheless, studies of the strength of SLGSs in the presence of atom vacancies and, in particular, of controlled holes are not numerous.…”