Materials discovery through machine learning formation energy
GGC Peterson, J Brgoch - Journal of Physics: Energy, 2021 - iopscience.iop.org
The budding field of materials informatics has coincided with a shift towards artificial
intelligence to discover new solid-state compounds. The steady expansion of repositories for …
intelligence to discover new solid-state compounds. The steady expansion of repositories for …
Research Network Analysis and Machine Learning on Heusler Alloys
A Ashok, AS Desai, R Mahadeva, SP Patole… - Engineered …, 2023 - espublisher.com
Heusler alloys are an incredible class of inter-metallic materials with different compositions
and over 1500 members. Though discovered a century back, they are an active area of …
and over 1500 members. Though discovered a century back, they are an active area of …
Machine learning with multilevel descriptors for screening of inorganic nonlinear optical crystals
ZY Zhang, X Liu, L Shen, L Chen… - The Journal of Physical …, 2021 - ACS Publications
Nonlinear optical (NLO) crystals are the key materials in modern laser technology and
science because of their intrinsic capability to convert the wavelength of the light source. The …
science because of their intrinsic capability to convert the wavelength of the light source. The …
Machine learned synthesizability predictions aided by density functional theory
A grand challenge of materials science is predicting synthesis pathways for novel
compounds. Data-driven approaches have made significant progress in predicting a …
compounds. Data-driven approaches have made significant progress in predicting a …
[HTML][HTML] First-principles calculations to investigate structural, elastic, electronic and thermodynamic properties of NbCoSn and VRhSn Half-Heusler compounds
In this study, we investigated the structural, elastic, electronic, and thermodynamic properties
of NbCoSn and VRhSn HH compounds using the first-principles calculations as …
of NbCoSn and VRhSn HH compounds using the first-principles calculations as …
Superconductivity in LiGa2Ir Heusler type compound with VEC = 16
K Górnicka, G Kuderowicz, MJ Winiarski… - Scientific Reports, 2021 - nature.com
Abstract Polycrystalline LiGa2Ir has been prepared by a solid state reaction method. A
Rietveld refinement of powder x-ray diffraction data confirms a previously reported Heusler …
Rietveld refinement of powder x-ray diffraction data confirms a previously reported Heusler …
Search for semiconducting materials among 18-electron half-Heusler alloys
K Bilińska, MJ Winiarski - Solid State Communications, 2023 - Elsevier
A high throughput search for semiconductors among 153 half-Heusler phases with 18
valence electrons was performed. The alloys considered were as follows: III–X–XV, IV–X …
valence electrons was performed. The alloys considered were as follows: III–X–XV, IV–X …
Structural, elastic, mechanical, electronic, magnetic and optical properties of half-Heusler compounds CoFeZ (Z= P, As, Sb): A GGA+ U approximation
S Zahir, N Mehmood, R Ahmad, S Khan… - Materials Science in …, 2022 - Elsevier
The first-principles study technique is implemented to explore Co-based H–H compounds,
namely CoFeP, CoFeAs, and CoFeSb. In this study we have investigated the structural …
namely CoFeP, CoFeAs, and CoFeSb. In this study we have investigated the structural …
Machine learning prediction of materials properties from chemical composition: Status and prospects
In materials science, machine learning (ML) has become an essential and indispensable
tool. ML has emerged as a powerful tool in materials science, particularly for predicting …
tool. ML has emerged as a powerful tool in materials science, particularly for predicting …
Modeling ionic conductivity and activation energy in garnet-structured solid electrolytes: The role of composition, grain boundaries and processing
NV Kireeva, AY Tsivadze, VS Pervov - Solid State Ionics, 2023 - Elsevier
All-solid-state batteries (ASSBs) are one of the most forthcoming elements of the
electrochemical energy systems of new generation. One of the most attractive perspectives …
electrochemical energy systems of new generation. One of the most attractive perspectives …