Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Alloy surface segregation in reactive environments: A first-principles
  atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres   We present a first-principles atomistic thermodynamics framework to describe
the structure, composition and segregation profile of an alloy surface in
contact with a (reactive) environment. The method is illustrated with the
application to a Ag3Pd(111) surface in an oxygen atmosphere, and we analyze
trends in segregation, adsorption and surface free energies. We observe a wide
range of oxygen adsorption energies on the various alloy surface
configurations, including binding that is stronger than on a Pd(111) surface
and weaker than that on a Ag(111) surface. This and the consideration of even
small amounts of non-stoichiometries in the ordered bulk alloy are found to be
crucial to accurately model the Pd surface segregation occurring in
increasingly O-rich gas phases.

14
The categories of this paper are: math-ph
2
The categories of this paper are: math
9
The categories of this paper are: nlin
15
The categories of this paper are: nucl-ex
21
The categories of this paper are: adap-org
6
The categories of this paper are: astro-ph
16
The categories of this paper are: stat
12
The categories of this paper are: nucl-th
28
The categories of this paper are: alg-geom
0
The categories of this paper are: hep-ph
34
The categories of this paper are: chem-ph
19
The categories of this paper are: eess
25
The categories of this paper are: patt-sol
29
The categories of this paper are: funct-an
10
The categories of this paper are: q-bio
27
The categories of this paper are: comp-gas