Nanostructured metal hydrides for hydrogen storage
Knowledge and foundational understanding of phenomena associated with the behavior of
materials at the nanoscale is one of the key scientific challenges toward a sustainable …
materials at the nanoscale is one of the key scientific challenges toward a sustainable …
MAGUS: machine learning and graph theory assisted universal structure searcher
Crystal structure predictions based on first-principles calculations have gained great
success in materials science and solid state physics. However, the remaining challenges …
success in materials science and solid state physics. However, the remaining challenges …
A rhombohedral ferroelectric phase in epitaxially strained Hf0.5Zr0.5O2 thin films
Hafnia-based thin films are a favoured candidate for the integration of robust ferroelectricity
at the nanoscale into next-generation memory and logic devices. This is because their …
at the nanoscale into next-generation memory and logic devices. This is because their …
New developments in evolutionary structure prediction algorithm USPEX
We present new developments of the evolutionary algorithm USPEX for crystal structure
prediction and its adaptation to cluster structure prediction. We show how to generate …
prediction and its adaptation to cluster structure prediction. We show how to generate …
How Evolutionary Crystal Structure Prediction Works and Why
Once the crystal structure of a chemical substance is known, many properties can be
predicted reliably and routinely. Therefore if researchers could predict the crystal structure of …
predicted reliably and routinely. Therefore if researchers could predict the crystal structure of …
Charge Density Wave State Suppresses Ferromagnetic Ordering in VSe2 Monolayers
Ferromagnetic ordering of monolayer vanadium dichalcogenides (VSe2 and VS2) has been
predicted by density functional theory (DFT), and suggestive experimental evidence for …
predicted by density functional theory (DFT), and suggestive experimental evidence for …
[图书][B] Modern methods of crystal structure prediction
AR Oganov - 2011 - books.google.com
Gathering leading specialists in the field of structure prediction, this book provides a unique
view of this complex and rapidly developing field, reflecting the numerous viewpoints of the …
view of this complex and rapidly developing field, reflecting the numerous viewpoints of the …
Predicting phase behavior of grain boundaries with evolutionary search and machine learning
The study of grain boundary phase transitions is an emerging field until recently dominated
by experiments. The major bottleneck in the exploration of this phenomenon with atomistic …
by experiments. The major bottleneck in the exploration of this phenomenon with atomistic …
High-pressure synthesis of a pentazolate salt
The pentazolates, the last all-nitrogen members of the azole series, have been notoriously
elusive for the last hundred years despite enormous efforts to make these compounds in …
elusive for the last hundred years despite enormous efforts to make these compounds in …
Crystal structure prediction using the minima hopping method
M Amsler, S Goedecker - The Journal of chemical physics, 2010 - pubs.aip.org
A structure prediction method is presented based on the minima hopping method. To
escape local minima, moves on the configurational enthalpy surface are performed by …
escape local minima, moves on the configurational enthalpy surface are performed by …