A molecular dynamics study on the tensile characteristics of various metallic glass nanocomposites reinforced by Weyl semimetals three-dimensional graphene network
Introduction
The recent developments of nanotechnology aid in fulfilling many permanent demands of human welfare. The introduction of nanostructures effectively provided this opportunity due to their outstanding physical characteristics. The substantial achievements of scientists to miniaturize technologies at nanoscale for medical applications, NEMS and so on have been remarkable. However, at the macro-scale, nanotechnology is mainly expressed by the development of modified materials and structures such as nanocomposites. Generally, nanocomposites enable the desirable properties of nanostructures at the nano-scale to be handled at the macro-scale as much as possible. The superb mechanical properties of CNTs (Smalley, 2003; Parsapour et al., 2019; Ajori et al., 2019a, 2019b; Ansari and Ajori, 2015; Ansari et al., 2015; Karimi et al., 2017) at the nanoscale are thus attractive to be driven at macroscale by nanocomposites. So, numerous studies have been conducted on the reinforcement of various materials by CNTs. Despite the limitations to convey the mechanical features of CNTs completely to macro-scale composites, many appreciable improvements have been resulted by CNT-reinforced nanocomposites (Bakshi et al., 2010; Zapata-Solvas et al., 2012; Liu and Kumar, 2014; Iacobellis et al., 2018; Pashmforoush et al., 2020; Liang et al., 2009). Proposing carbon-based three-dimensional (3D) structures that are energetically favorable and stable in various thermodynamic conditions with specific metallic properties have been of great interest to date. Alongside CNTs, these rare 3D carbon structures have attracted considerable attention due to their unique properties and their potential applications (Niu et al., 2012; Sheng et al., 2011; Yang et al., 2013; Jo and Kim, 2012; Srinivasu and Ghosh, 2012; Martinez-Canales et al., 2012; Zhang et al., 2013; Zhou, 2019; Liu and Zhou, 2019; Babicheva et al., 2019). Accordingly, researchers are obliged that carbon-based 3D structures can be used as a suitable candidate for NEMS where CNTs cannot perform efficiently. Recently, three types of Weyl-surface semimetals in 3D graphene networks are proposed through first principle calculation and tight-binding methods (Zhong et al., 2016). It was observed that these 3D nanostructures possess the exceptional atomic and electronic structures which straddle the Fermi level predicted to be a perfect candidate for the applications in correlated electronics, energy storage, molecular sieves, and catalysis. Moreover, the calculations demonstrate that the 3D graphene networks are robust against strain which makes them suitable in nanocomposites applications.
Bulk metallic glass (BMG) is a kind of alloy that possesses a disordered atomic structure. The excellent mechanical properties of BMGs such as high elasticity and strength, high corrosion resistance and great hardness overshadowed by their intrinsic brittleness. Fixing this flaw would make the BMGs an ideal material which is the main aim of the fabrication of BMG composites (BMGCs). Therefore, improving the ductility, plasticity and hardness of the BMGs have been subject to many researchers recently (Inoue, 2000; Suryanarayana and Inoue, 2011; Hofmann, 2013; Albe et al., 2013; Ma et al., 2003; Wu et al., 2014; Bian et al., 2002, 2004; Ajori et al., 2019c, 2020; Zhao et al., 2015; Rezaei et al., 2016; Wang, 2012; Sharma et al., 2016). However, it is seen to be challenging to determine the interaction of amorphous structures with nanofillers which are responsible for improvements of the mechanical characteristics. Accordingly, MD simulations have been employed to perform a comprehensive exploration of the tensile characteristics of various possible Cu–Zr-base monolithic MGNCs. To this end, MGs with up to five-elements consisting the compositions of Cu, Zr, Ag, Al, Ni, and Ti with different ratios reinforced by three types of 3D graphene networks are taken into consideration and the effect of these reinforcements on the ultimate strength, strain and YM of MGNCs are studied.
Section snippets
Simulation details
Fully atomistic MD simulations have been carried out through the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) package to simulate energetics and interactions between all atoms of simulation models (Plimpton, 1995). Accordingly, the embedded atom method (EAM) (Foiles et al., 1986) is employed to compute the interactions between metal atoms of MG, whereas, AIREBO potential energy function (; Tersoff, 1988; Brenner et al., 2002) together with 12-6 Lennard-Jones (LJ)
Results and discussion
In order to study the elastic stiffness of MGNCs, initially, the validity of MD code has been assessed through the stress-strain graph of MG3, illustrated in Fig. 4. Considering size dependency of properties in nanoscale materials, YM which are obtained by the slope of the stress-strain graph in early stages of loading, have been calculated around 97 GPa which are in reasonable agreement with previously published data accomplished by Molecular Dynamics study (Zhao et al., 2015; Rezaei et al.,
Conclusion
Throughout MD simulations the current study aimed at exploring the tensile behavior of three-dimensional graphene network, i.e. HGN, TGN and QGN, various MGNCs, i.e. YM, Sut, and US. According to the results, pure two-elements MG with higher Cu percentage have better tensile properties than other MGs in which by the presence of other elements in MG composition the tensile characteristics worsen. Moreover, reinforcements considerably enhance tensile behavior. This enhancement is more significant
Declaration of competing interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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