Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Energetic driving force for preferential binding of self-interstitial
  atoms to Fe grain boundaries over vacancies   Molecular dynamics simulations of 50 Fe grain boundaries were used to
understand their interaction with vacancies and self-interstitial atoms at all
atomic positions within 20 Angstroms of the boundary, which is important for
designing radiation-resistant polycrystalline materials. Site-to-site variation
within the boundary of both vacancy and self-interstitial formation energies is
substantial, with the majority of sites having lower formation energies than in
the bulk. Comparing the vacancy and self-interstitial atom binding energies for
each site shows that there is an energetic driving force for interstitials to
preferentially bind to grain boundary sites over vacancies. Furthermore, these
results provide a valuable dataset for quantifying uncertainty bounds for
various grain boundary types at the nanoscale, which can be propagated to
higher scale simulations of microstructure evolution.

13
The categories of this paper are: quant-ph
28
The categories of this paper are: alg-geom
17
The categories of this paper are: q-fin
5
The categories of this paper are: gr-qc
24
The categories of this paper are: dg-ga
6
The categories of this paper are: astro-ph
12
The categories of this paper are: nucl-th
32
The categories of this paper are: atom-ph
31
The categories of this paper are: ao-sci
36
The categories of this paper are: cmp-lg
9
The categories of this paper are: nlin
35
The categories of this paper are: mtrl-th
37
The categories of this paper are: supr-con
1
The categories of this paper are: cs
11
The categories of this paper are: hep-lat
29
The categories of this paper are: funct-an