Phase field crystal modeling of graphene/hexagonal boron nitride interfaces

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.advisor Hirvonen, Petri Channe, Shrikant 2019-06-23T15:23:33Z 2019-06-23T15:23:33Z 2019-06-18
dc.description.abstract Two-dimensional materials such as graphene and hexagonal boron nitride(h-BN) are an important class of materials that have enhanced structural and electronic properties in comparison to their bulk counterparts. However, the limited length and time scales of the traditional modeling methods, such as the molecular dynamics (MD) and the quantum mechanical density functional theory (QMDFT) methods poses a severe challenge to study the underlying mechanism of various properties of these materials and their heterostructures. The phase field crystal (PFC) model can reach diffusive time scales (relevant e.g. in nucleation and growth of crystallites, relaxation of strain-driven 2D monolayers, and thermal conduction) that are much larger in comparison to MD and QMDFT methods while retaining atomic resolution. The model also incorporates an atomic length scale and elastic and plastic deformations in a natural manner. Various PFC models have been used to study topological defects, such as pentagon-heptagon (5|7) defects and inversion grain boundaries formed in the graphene and h-BN monolayers, respectively. In this work, we generalize the one-mode PFC model to study graphene/h-BN interface heterostructure by using the conserved dynamics to describe the dynamics of the model. The model was used to determine the elastic constants of the graphene and h-BN monolayers by uniaxial and biaxial stretching of the respective single crystals. The model highlighted the formation of topological defects such as pentagon-heptagon (5|7) defects at the interface of the in-plane graphene/h-BN heterostructure. Lastly we used the model to find the equilibrium shape of crystal of the h-BN crystal embedded in a graphene monolayer. en
dc.format.extent 140+8
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.title Phase field crystal modeling of graphene/hexagonal boron nitride interfaces en
dc.type G2 Pro gradu, diplomityö fi Perustieteiden korkeakoulu fi
dc.subject.keyword graphene-hexagonal boron nitride interfaces en
dc.subject.keyword phase field crystal model en
dc.subject.keyword conserved dynamics en
dc.subject.keyword mechanical properties en
dc.subject.keyword equilibrium shape of crystal en
dc.subject.keyword chemical potential fields en
dc.identifier.urn URN:NBN:fi:aalto-201906234159
dc.programme.major Physics of advanced materials fi
dc.programme.mcode SCI3057 fi
dc.type.ontasot Master's thesis en
dc.type.ontasot Diplomityö fi
dc.contributor.supervisor Ala-Nissila, Tapio
dc.programme Master’s Progamme in Engineering Physics fi
local.aalto.electroniconly yes
local.aalto.openaccess yes

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