Ab initio insights into the interaction mechanisms between H2, H2O, and O2 molecules with diamond surfaces
Diamond displays outstanding chemical, physical, and tribological properties, making it
attractive for numerous applications ranging from biomedicine to tribology. However, the …
attractive for numerous applications ranging from biomedicine to tribology. However, the …
Prediction of stable Li-Sn compounds: boosting ab initio searches with neural network potentials
Abstract The Li-Sn binary system has been the focus of extensive research because it
features Li-rich alloys with potential applications as battery anodes. Our present re …
features Li-rich alloys with potential applications as battery anodes. Our present re …
Thermodynamic and dynamic stability of NaLiC4: Exploring superconductivity in a layered hexagonal compound through first-principles calculations
The layered hexagonal compound NaLiC 4 has been thoroughly investigated to assess its
thermodynamic and dynamic stability in comparison to its parent compounds NaC 2 and LiC …
thermodynamic and dynamic stability in comparison to its parent compounds NaC 2 and LiC …
Interatomic potential for sodium and chlorine in both neutral and ionic states
Molten salts could play an important role in energy storage, in the form of liquid batteries,
and heat storage for solar and nuclear power. However, their widespread application is …
and heat storage for solar and nuclear power. However, their widespread application is …
Machine Learning and Ab Initio Insights into the Design of Lithium-Based Materials
S Kharabadze - 2024 - search.proquest.com
Materials research, spanning physics, chemistry, and engineering, underpins technological
innovation by enabling precise control of materials at the atomistic level. Nevertheless, the …
innovation by enabling precise control of materials at the atomistic level. Nevertheless, the …
Accelerated Prediction of Tin Alloys and Gold Nanoparticles With Neural Networks
A Thorn - 2023 - search.proquest.com
Prediction of synthesizable materials with desirable electronic and structural properties has
been significantly bolstered with the advent of density functional theory (DFT). As …
been significantly bolstered with the advent of density functional theory (DFT). As …