Nature of electronic topological transition and superconductivity in bismuth under high pressure from ab initio random structure searching
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110806
Abstract: Abstract We have predicted the hexagonal close-packed (hcp) structure of bismuth (Bi) using ab initio random structure searching (AIRSS) at extreme conditions. The calculation, which included spin–orbit coupling, shows that the hcp structure is thermodynamically… read more here.
Keywords: initio random; high pressure; structure searching; random structure ... See more keywords
Mapping the Structure of Oxygen-Doped Wurtzite Aluminum Nitride Coatings from Ab Initio Random Structure Search and Experiments.
Sign Up to like & getrecommendations! Published in 2021 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.0c19270
Abstract: Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio random structure searching, improves our understanding of structural metastability in… read more here.
Keywords: oxygen; initio random; random structure; mapping structure ... See more keywords
Variational principles and generalized Hill’s bounds in micromechanics of linear peridynamic random structure composites
Sign Up to like & getrecommendations! Published in 2019 at "Mathematics and Mechanics of Solids"
DOI: 10.1177/1081286519887222
Abstract: We consider a static problem for statistically homogeneous matrix linear peridynamic composite materials (CMs). The basic feature of the peridynamic model considered is a continuum description of a material behavior as the integrated non-local force… read more here.
Keywords: structure composites; peridynamic random; generalized hill; hill bounds ... See more keywords
Effective nonlocal behavior of peridynamic random structure composites subjected to body forces with compact support and related prospective problems
Sign Up to like & getrecommendations! Published in 2022 at "Mathematics and Mechanics of Solids"
DOI: 10.1177/10812865221116810
Abstract: We consider a static problem for statistically homogeneous matrix linear bond-based peridynamic composite materials (CMs) subjected to body force with compact support. Estimation of the effective displacements is performed by the exploitation of the most… read more here.
Keywords: compact support; subjected body; body forces; body ... See more keywords