Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Phase field crystal model for heterostructures   Atomically thin 2-dimensional heterostructures are a promising, novel class
of materials with groundbreaking properties. The possiblity of choosing the
many constituent components and their proportions allows optimizing these
materials to specific requirements. The wide adaptability comes with a cost of
large parameter space making it hard to experimentally test all the
possibilities. Instead, efficient computational modelling is needed. However,
large range of relevant time and length scales related to physics of
polycrystalline materials poses a challenge for computational studies. To this
end, we present an efficient and flexible phase-field crystal model to describe
the atomic configurations of multiple atomic species and phases coexisting in
the same physical domain. We extensively benchmark the model for
two-dimensional binary systems in terms of their elastic properties and phase
boundary configurations and their energetics. As a concrete example, we
demonstrate modelling lateral heterostructures of graphene and hexagonal boron
nitride. We consider both idealized bicrystals and large-scale systems with
random phase distributions. We find consistent relative elastic moduli and
lattice constants, as well as realistic continuous interfaces and faceted
crystal shapes. Zigzag-oriented interfaces are observed to display the lowest
formation energy.

30
The categories of this paper are: q-alg
18
The categories of this paper are: econ
19
The categories of this paper are: eess
25
The categories of this paper are: patt-sol
21
The categories of this paper are: adap-org
16
The categories of this paper are: stat
37
The categories of this paper are: supr-con
13
The categories of this paper are: quant-ph
20
The categories of this paper are: acc-phys
29
The categories of this paper are: funct-an
14
The categories of this paper are: math-ph
31
The categories of this paper are: ao-sci
23
The categories of this paper are: solv-int
28
The categories of this paper are: alg-geom
10
The categories of this paper are: q-bio
17
The categories of this paper are: q-fin