Insight into Phase Stability in the Mg-Pt System. The Ab Initio Calculations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Phase Equilibria and Diffusion"
DOI: 10.1007/s11669-020-00857-7
Abstract: Thermodynamic properties of all reported up to date intermetallic phases in Mg-Pt equilibrium system are presented in this work. Ab-initio method was applied to calculate formation energies, relaxed lattice constants and bulk moduli of the… read more here.
Keywords: system; formation; formation energies; bulk moduli ... See more keywords
Composition effects on formation energies, electronic and vibrational properties of ZnCdS wurtzoid molecules: A DFT study
Sign Up to like & getrecommendations! Published in 2020 at "Optik"
DOI: 10.1016/j.ijleo.2019.163674
Abstract: Abstract Reactions at the molecular and nanoscale for the formation of ZnCdS wurtzoids are calculated and compared to the experiment. The related electronic and vibrational properties that relate to the variation of the compound constituents… read more here.
Keywords: effects formation; electronic vibrational; formation; formation energies ... See more keywords
Formation and thermodynamic stability of oxygen vacancies in typical cathode materials for Li-ion batteries: Density functional theory study
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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
Prediction and Classification of Formation Energies of Binary Compounds by Machine Learning: An Approach without Crystal Structure Information
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DOI: 10.1021/acsomega.1c01517
Abstract: It is well believed that machine learning models could help to predict the formation energies of materials if all elemental and crystal structural details are known. In this paper, it is shown that even without… read more here.
Keywords: crystal structure; machine learning; binary compounds; formation ... See more keywords
Zr vacancies and their complexes with hydrogen in monoclinic zirconia: formation energies and positron lifetimes
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DOI: 10.1088/1402-4896/ab56cd
Abstract: Cation vacancies in metal oxides have high formation energies and, thus, are not as abundant as their oxygen-related counterparts. Nonetheless, they can be readily created during non-equilibrium processes. Positron-annihilation spectroscopy (PAS) is a well suited… read more here.
Keywords: monoclinic zirconia; formation energies; vacancies complexes; hydrogen ... See more keywords