Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Decoding Grain Boundary Thermodynamics in High-Entropy Alloys in a 5D
  Space: Coupled Segregation and Disordering   Grain boundaries (GBs) can critically influence the microstructural evolution
and various materials properties. However, a fundamental understanding of GBs
in high-entropy alloys (HEAs) is lacking because of the complex couplings of
the segregations of multiple elements and interfacial disordering, which can
generate new phenomena and challenge the classical theories. Here, by combining
large-scale atomistic simulations and machine learning, we demonstrate the
feasibility of predicting the GB properties as functions of four independent
compositional degrees of freedoms and temperature in a 5D space. Subsequently,
GB counterparts to bulk phase diagrams are constructed for the first time for
quinary HEAs. A data-driven discovery further reveals new coupled segregation
and disordering effects in HEAs. Notably, an analysis of a large dataset
discovers a critical compensation temperature at which the segregations of all
elements virtually vanish simultaneously. While the machine learning model can
predict GB properties via a black-box approach, a surrogate data-based
analytical model (DBAM) is constructed to provide more physics insights and
better transferability, with good accuracies. This study not only provides a
new paradigm enabling prediction of GB properties in a 5D space, but also
uncovers new GB segregation phenomena in HEAs beyond the classical GB
segregation models.

22
The categories of this paper are: chao-dyn
34
The categories of this paper are: chem-ph
25
The categories of this paper are: patt-sol
2
The categories of this paper are: math
1
The categories of this paper are: cs
20
The categories of this paper are: acc-phys
30
The categories of this paper are: q-alg
32
The categories of this paper are: atom-ph
11
The categories of this paper are: hep-lat
12
The categories of this paper are: nucl-th
36
The categories of this paper are: cmp-lg
0
The categories of this paper are: hep-ph
6
The categories of this paper are: astro-ph
21
The categories of this paper are: adap-org
24
The categories of this paper are: dg-ga
16
The categories of this paper are: stat