Ab Initio Grand Canonical Monte Carlo Calculation of Grain Boundary Composition and Structure

The prediction of grain boundary structures has gained great attention in materials science because grain boundaries have a significant effect on material properties. However, a prediction scheme for multielemental grain boundaries has yet to be established, as it demands precise compositional refin...

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Bibliographic Details
Main Author:	Kairi Masuda (15998890) (author)
Other Authors:	Aaron M. Schankler (17516610) (author), Songsong Zhou (3836209) (author), Andrew M. Rappe (474474) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Genetics Developmental Biology Plant Biology Computational Biology Biological Sciences not elsewhere classified Physical Sciences not elsewhere classified Information Systems not elsewhere classified monte carlo method gained great attention elastic modulus due doped ∑ 13 grain boundary increases grain boundary engineering grain boundary composition treating grain boundaries multielemental grain boundaries model grain boundaries grain boundary structures prediction successfully corresponds experimentally observed structure density functional theory 3 </ sub 2 </ sub grain boundaries ai </ obtained structures structure determination significant effect prediction scheme prediction process powerful strategy materials science giving insights element systems conventional approaches >- gcmc
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Ab Initio Grand Canonical Monte Carlo Calculation of Grain Boundary Composition and Structure

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