Mössbauer isomer-shift of ferrous iron impurities in ionic and covalent binary compounds
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2018.12.037
Abstract: Abstract We have developed an empirical model to determine Mossbauer isomer-shift of dilute Fe2+ impurities in ionic and covalent binary compounds, where at least one of the host belongs to the metalloids or non-metals category… read more here.
Keywords: ionic covalent; shift; impurities ionic; binary compounds ... See more keywords
Creating Binary Cu–Bi Compounds via High-Pressure Synthesis: A Combined Experimental and Theoretical Study
Sign Up to like & getrecommendations! Published in 2017 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.7b01418
Abstract: Exploration beyond the known phase space of thermodynamically stable compounds into the realm of metastable materials is a frontier of materials chemistry. The application of high pressure in experiment and theory provides a powerful vector… read more here.
Keywords: creating binary; binary compounds; chemistry; high pressure ... See more keywords
Implication of Mechanical Properties of Li-S Binary Compounds Obtained from the First-Principles Study
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c10448
Abstract: Lithium–sulfur (Li–S) batteries are one of the most promising substitutes for the current Li-ion battery system as a next-generation storage system because of their high theoretical energy density ... read more here.
Keywords: implication mechanical; binary compounds; obtained first; properties binary ... 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
A universal approach for the synthesis of two-dimensional binary compounds
Sign Up to like & getrecommendations! Published in 2019 at "Nature Communications"
DOI: 10.1038/s41467-019-11075-2
Abstract: Only a few of the vast range of potential two-dimensional materials (2D) have been isolated or synthesised to date. Typically, 2D materials are discovered by mechanically exfoliating naturally occurring bulk crystals to produce atomically thin… read more here.
Keywords: binary compounds; universal approach; two dimensional; dimensional binary ... See more keywords
Phase transition and electronic properties of Co–As binary compounds at high pressure
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DOI: 10.1039/d2ra02114e
Abstract: New stable stoichiometries in the Co–As system are investigated up to 100 GPa by the CALYPSO structure prediction method. In particular, we found three novel stable compounds of Co2As-Pnma, CoAs2-Pnnm, and CoAs3-C2/m at high pressure.… read more here.
Keywords: binary compounds; pressure; properties binary; high pressure ... See more keywords
First-principles study of tantalum-arsenic binary compounds
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Applied Physics"
DOI: 10.1063/1.4973273
Abstract: The electronic properties and phase stability of binary tantalum arsenides are investigated using first-principles calculations. We find strong covalent bonding between Ta and As in TaAs2. In the lower As content compounds, the Ta is… read more here.
Keywords: arsenic binary; principles study; study tantalum; binary compounds ... See more keywords