Machine-learning-assisted construction of ternary convex hull diagrams
In the search for novel intermetallic ternary alloys, much of the effort goes into performing a
large number of ab initio calculations covering a wide range of compositions and structures …
large number of ab initio calculations covering a wide range of compositions and structures …
Machine Learning-Guided Exploration of Ternary Metal Borohydrides
R Cheng, X Xue, CZ Wang - The Journal of Physical Chemistry C, 2024 - ACS Publications
We employ deep machine learning (ML) combined with first-principles calculations to
explore energetically favorable ternary metal borohydrides. Using La–B–H as a prototype …
explore energetically favorable ternary metal borohydrides. Using La–B–H as a prototype …
Pt-Driven Stable and Metastable Ternary Compounds with Tunable Partial Flat Bands in Immiscible Si–Sn System
GY Shi, TT Liu, X Li, H Jiang, J Hua, YH Su… - Inorganic …, 2024 - ACS Publications
A combined machine learning approach and first-principles calculations are employed to
efficiently explore energetically favorable ternary compounds involving Pt and an immiscible …
efficiently explore energetically favorable ternary compounds involving Pt and an immiscible …
Giant magnetic anisotropy of Pb atoms in -based magnets
Electronic structure analysis is performed to study the properties of several Pb-containing 3
d intermetallics. Our study reveals that binary metastable C o 3 Pb and F e 3 Pb intermetallic …
d intermetallics. Our study reveals that binary metastable C o 3 Pb and F e 3 Pb intermetallic …