Temperature- and surface orientation-dependent calculated vacancy formation energy for Cu nanocubes
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Materials Science"
DOI: 10.1007/s10853-017-1502-y
Abstract: Cu nanocubes of different sizes were simulated using the Sutton–Chen molecular dynamics model. For each size, the rhombicuboctahedron shape that minimized the internal cohesive energy of the particle was chosen. Each particle’s thermodynamic properties were… read more here.
Keywords: temperature; energy; vacancy formation; formation energy ... See more keywords
The GGA+U method studied the effects of Cu doping on the formation energy, electronic and optical properties of V-doped ZnO
Sign Up to like & getrecommendations! Published in 2017 at "Optical and Quantum Electronics"
DOI: 10.1007/s11082-017-1128-y
Abstract: We used the CASTEP program with a GGA+U method to study the effects of Cu doping on the formation energy, electronic and optical properties of V-doped ZnO. The calculated enthalpies show that Cu inclines stay… read more here.
Keywords: energy; optical properties; formation energy; properties doped ... See more keywords
Optical Properties of the Oxygen Vacancy in KNbO3 Crystal
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Electronic Materials"
DOI: 10.1007/s11664-019-07900-5
Abstract: The defect formation energy of an oxygen vacancy with different charge states (0, +1, +2) has been studied. The finite-size correction scheme (FNV) for the alignment of the defect formation energy is available. The corresponding… read more here.
Keywords: oxygen vacancy; optical properties; formation energy; defect formation ... See more keywords
A systematic study of grain boundary segregation and grain boundary formation energy using a new copper–nickel embedded-atom potential
Sign Up to like & getrecommendations! Published in 2019 at "Acta Materialia"
DOI: 10.1016/j.actamat.2019.06.027
Abstract: Abstract In this atomistic study on the copper–nickel system, a new embedded-atom alloy potential between copper and nickel is fitted to experimental data on the mixing enthalpy, taking available potentials for the pure components from… read more here.
Keywords: grain boundary; segregation; copper nickel; formation energy ... See more keywords
Intercalation of alkali metals (Li, Na, and K) in molybdenum dinitride (MoN2) and titanium dinitride (TiN2) from first-principles calculations
Sign Up to like & getrecommendations! Published in 2018 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2018.e00335
Abstract: Abstract We studied ternaries of nitrogen-rich titanium and molybdenum compounds combined with alkali metals (Li, Na, and K) as potential layered materials. LiMoN2 has already been synthesized with layered structure corresponding to intercalated 3R-MoS2, however… read more here.
Keywords: mon2; alkali metals; formation energy; titanium ... See more keywords
A statistical approach for atomistic calculations of vacancy formation energy and chemical potentials in concentrated solid-solution alloys
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110308
Abstract: Abstract This article presents a statistical approach for atomistic calculations of vacancy formation energy, which is expected to exhibit a probability distribution in concentrated solid-solution alloys, due to the variation in atomic environment. Demonstrated using… read more here.
Keywords: chemical potentials; formation energy; vacancy; vacancy formation ... See more keywords
Is lithium brine water
Sign Up to like & getrecommendations! Published in 2021 at "Desalination"
DOI: 10.1016/j.desal.2021.115169
Abstract: Abstract With the development of light and rechargeable batteries for electric vehicles, global demand for lithium has increased considerably in recent years. This has drawn more attention to how lithium is produced, especially on primary… read more here.
Keywords: formation energy; water; lithium brine; brine water ... See more keywords
Comparative analysis of machine learning approaches on the prediction of the electronic properties of perovskites: A case study of ABX3 and A2BB’X6
Sign Up to like & getrecommendations! Published in 2021 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2021.102462
Abstract: Abstract Machine learning (ML) methods have recently been widely employed to tackle several problems in quantum mechanics and materials science. Their main objective is to develop surrogate models that can be used to bypass the… read more here.
Keywords: formation energy; study; prediction; abx3 a2bb ... See more keywords
Co-incorporating enhancement on oxygen vacancy formation energy and electrochemical property of Sr 2 Co 1 + x Mo 1 − x O 6 − δ cathode for intermediate-temperature solid oxide fuel cell
Sign Up to like & getrecommendations! Published in 2018 at "Solid State Ionics"
DOI: 10.1016/j.ssi.2017.12.015
Abstract: Abstract Theoretical and experimental endeavor were combined to investigate effects of Co-incorporating on crystal structure and oxygen vacancy formation energy and their influence on Sr2Co1 + xMo1 − xO6 − δ electrochemical performance systematically. From the X-ray diffraction (XRD) and X-ray… read more here.
Keywords: formation energy; oxygen vacancy; vacancy formation;
Trends in Surface Oxygen Formation Energy in Perovskite Oxides
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c00702
Abstract: Perovskite oxides comprise an important class of materials, and some of their applications depend on the surface reactivity characteristics. We calculated, using density functional theory, the surface O vacancy formation energy (EOvac) for perovskite-structure oxides,… read more here.
Keywords: formation; trends surface; formation energy; perovskite oxides ... See more keywords
Intrinsic defects on α, γ and δ-CsPbI3 (001) surfaces and indications to the α/γ to δ phase transition
Sign Up to like & getrecommendations! Published in 2023 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d3cp00285c
Abstract: Compared with traditional organic-inorganic hybrid perovskites, CsPbI3 is considered to be a better solar photovoltaic absorption material. However, under environmental conditions, it will undergo the phase transition from the α phase to the γ phase… read more here.
Keywords: phase transition; cspbi3 001; surface; formation energy ... See more keywords