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 …
Multi-dimensional inorganic electrides for energy conversion and storage
Reflecting on the course of global development, the progress of high-performance new
materials has played a pivotal role in human history. Researchers are vigorously develo** …
materials has played a pivotal role in human history. Researchers are vigorously develo** …
Data-driven prediction of complex crystal structures of dense lithium
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable
changes in structural and electronic properties under compression. There has been intense …
changes in structural and electronic properties under compression. There has been intense …
Study of the melting temperature baric dependence for Au, Pt, Nb
MN Magomedov - Vacuum, 2023 - Elsevier
In this work we present new analytical (ie, without computer modeling) method for
calculating the dependence of the melting temperature (T m) on pressure (P) for a single …
calculating the dependence of the melting temperature (T m) on pressure (P) for a single …
Crystal structure prediction of lithium-beryllium alloys under pressure with distinctive electronic and dynamic behaviors
Using machine learning–assisted crystal structure search and first-principles calculations,
we have unveiled two hitherto undiscovered thermodynamically stable stoichiometries …
we have unveiled two hitherto undiscovered thermodynamically stable stoichiometries …
[HTML][HTML] Applications of machine learning to high temperature and high pressure environments: A literature review
H Wang, Z Lv, S Kumar, Q Wang - APL Machine Learning, 2024 - pubs.aip.org
In recent years, machine learning as a new style of calculation has been developed quickly,
and because it can obtain results that experiments cannot achieve, it has become a useful …
and because it can obtain results that experiments cannot achieve, it has become a useful …
Predicted Complex Lithium Phases at Terapascal Pressures
J Whaley-Baldwin, M Martinez-Canales… - arxiv preprint arxiv …, 2024 - arxiv.org
We investigate the pressure-temperature ($ p $-$ T $) phase diagram of elemental lithium
(Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) …
(Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) …