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
Thermal vacancy formation enthalpy of random solid solutions: The FePt case
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.11.009
Abstract: Abstract Vacancy mechanism plays a dominant role in the atomic migration when a close-packed disordered alloy undergoes ordering transition. However, the calculation of thermal vacancy formation enthalpies (VFEs) of random solid solutions is usually cumbersome… read more here.
Keywords: thermal vacancy; solid solutions; random solid; vacancy formation ... 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
Characteristics of dopant distribution and surface oxygen vacancy formation for modified Fe2O3 in chemical looping combustion
Sign Up to like & getrecommendations! Published in 2020 at "Fuel"
DOI: 10.1016/j.fuel.2020.117942
Abstract: Abstract The modification of Fe2O3 oxygen carriers (OCs) by introducing foreign dopants is an important strategy to improve the reduction performance in chemical looping combustion. The 27 potential dopants in the periodic table were employed… read more here.
Keywords: oxygen; oxygen vacancy; surface; surface oxygen ... See more keywords
Effects of single– and co– substitution of Ti and Fe on vacancy formation and dehydrogenation from MgH2 (110) surface: Ab initio study
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2019.06.213
Abstract: Abstract In this paper, we studied the effect of single- and co-substitution of Ti and Fe on vacancy formation and hydrogen desorption on MgH2 (110) surface through first principles calculations. In the surface, we calculated… read more here.
Keywords: surface; mgh2 110; vacancy formation; single substitution ... 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;
Formation and thermodynamic stability of oxygen vacancies in typical cathode materials for Li-ion batteries: Density functional theory study
Sign Up to like & getrecommendations! Published in 2020 at "Solid State Ionics"
DOI: 10.1016/j.ssi.2020.115257
Abstract: Abstract O-vacancy formation energies in the bulk and at the low index surfaces of typical cathode materials, including layered LiMO2 (M Co, Ni, Mn) and LiNi1/3Co1/3Mn1/3O2 (NCM-333), spinel LiMn2O4, and Li-rich Li2MnO3 for Li-ion batteries,… read more here.
Keywords: typical cathode; vacancy formation; formation; oxygen vacancies ... See more keywords
Trends in C–O and N–O bond scission on rutile oxides described using oxygen vacancy formation energies†
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Science"
DOI: 10.1039/d0sc00534g
Abstract: Reactivity trends on transition metals can generally be understood through the d-band model, but no analogous theory exists for transition metal oxides. This limits the generality of analyses in oxide-based catalysis and surface chemistry and… read more here.
Keywords: oxygen; oxygen vacancy; trends bond; transition ... See more keywords
Mechanisms governing metal vacancy formation in BaTiO3 and SrTiO3
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Applied Physics"
DOI: 10.1063/1.5044746
Abstract: Barium titanate (BTO) and strontium titanate (STO) are often treated as close analogues, and models of defect behavior are freely transferred from one material to the other with only minor modifications. On the other hand,… read more here.
Keywords: metal vacancy; vacancy; vacancy formation; mechanisms governing ... See more keywords
A molecular dynamics investigation of the micro-mechanism for vacancy formation between Ag3Sn and βSn under electromigration
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2017.1367855
Abstract: ABSTRACT In this paper, the vacancy formation at the interface between different grains (Ag3Sn and βSn) induced by electromigration was investigated from the perspective of atom diffusion. To explain the micro-mechanism of void formation near… read more here.
Keywords: diffusion; molecular dynamics; micro mechanism; vacancy formation ... See more keywords
A Pragmatic Transfer Learning Approach for Oxygen Vacancy Formation Energies in Oxidic Ceramics
Sign Up to like & getrecommendations! Published in 2022 at "Materials"
DOI: 10.3390/ma15082879
Abstract: Lower oxygen vacancy formation energy is one of the requirements for air electrode materials in solid oxide cells applications. We introduce a transfer learning approach for oxygen vacancy formation energy prediction for some ABO3 perovskites… read more here.
Keywords: oxygen vacancy; energy; vacancy formation;