Exploring Stability, Mechanical, Optoelectronic, and Thermoelectric Characteristics of Halide Double Perovskites Li2YAuX6 (X = Br or I) for Energy Harvesting: A DFT and AIMD Approach
Sign Up to like & getrecommendations! Published in 2025 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.70103
Abstract: Herein, the structural features, mechanical stability, electronic response, optical properties, and thermoelectric aspects of Li2YAuX6 (X = Br or I) are examined via first‐principles computations. The Born‐Huang criterion, formation energy, and tolerance factor ensure the mechanical, thermal,… read more here.
Keywords: energy; stability; mechanical optoelectronic; optoelectronic thermoelectric ... See more keywords
Theoretical calculation into the effect of molar ratio on the structures, stability, mechanical properties and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane/ 1,3,5-trinitro-1,3,5-triazacyco-hexane cocrystal
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4181-6
Abstract: Molecular dynamics (MD) simulation was conducted to research the effect of molar ratio on the thermal stability, mechanical properties, and detonation performance of HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane)/RDX (1,3,5-trinitro-1,3,5-triazacyco-hexane) cocrystal explosive at ambient condition. The binding energy, mechanical… read more here.
Keywords: molar ratio; rdx; ratio; mechanical properties ... See more keywords
First-principles study of the stability, mechanical, electronic and optical properties of Cd0.75Hg0.25Se
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2021.111164
Abstract: Abstract The effect of Hg doping on the stability, mechanical, electronic and optical properties of zinc-blende CdSe is investigated theoretically by first-principles calculations. The stability of Cd0.75Hg0.25Se has been confirmed based on our calculated results.… read more here.
Keywords: mechanical electronic; stability mechanical; cd0 75hg0; 75hg0 25se ... See more keywords
Phase stability, mechanical and electronic properties of Hf-Te alloys from first-principles calculations
Sign Up to like & getrecommendations! Published in 2019 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2019.04.021
Abstract: Abstract Because of their wide applications, Hf-Te compounds have been attracting more attention. Although they have been investigated, the unsystematic and uncomparable nature of the investigations have limited our understanding. Hence, first-principles calculations based on… read more here.
Keywords: stability mechanical; principles calculations; first principles; phase stability ... See more keywords
Correlating structure and orbital occupation with the stability and mechanical properties of 3d transition metal carbides
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2021.161866
Abstract: Abstract The development of novel transition metal carbides for improved hard coating technologies requires a detailed understanding of the factors influencing their stability and mechanical performance. To this end, we carried out first principles calculations… read more here.
Keywords: stability mechanical; metal carbides; transition metal;
Phase stability, mechanical, thermal, electronic properties, anisotropy, lattice dynamics and APB -energies of Ti2AlX intermetallics in α2, B2, and O phases: A first principle study
Sign Up to like & getrecommendations! Published in 2021 at "Materials Today Communications"
DOI: 10.1016/j.mtcomm.2021.102864
Abstract: Abstract The ternary titanium aluminide based alloys have been lucrative for high-temperature applications in next-generation aerospace vehicles. Present work systematically investigates phase stability, structural and elastic properties of Ti2AlX (X Mo, W, Ta, Nb, Zr,… read more here.
Keywords: mechanical thermal; thermal electronic; phase stability; stability mechanical ... See more keywords
Preparation of low temperature cure polybenzoxazine coating with enhanced thermal stability and mechanical properties by combustion synthesis approach
Sign Up to like & getrecommendations! Published in 2021 at "Polymer"
DOI: 10.1016/j.polymer.2021.123573
Abstract: ABSTRACT This research aimed to develop a combustion synthesis method to decrease curing temperature of benzoxazine with enhanced thermal stability and mechanical properties. In(NO3)3 was selected as an oxidant and acetylacetone was employed as a… read more here.
Keywords: thermal stability; stability mechanical; combustion synthesis; mechanical properties ... See more keywords
Improved thermal stability and mechanical properties of benzoxazine-based composites with the enchantment of nitrile
Sign Up to like & getrecommendations! Published in 2019 at "Polymer Testing"
DOI: 10.1016/j.polymertesting.2018.11.032
Abstract: Abstract Benzoxazine and phthalonitrile-based resins play an important role in fields of advanced materials because of their excellent properties. In this work, a kind of matrix resin with various ratios of phthalonitrile and benzoxazine were… read more here.
Keywords: thermal stability; stability mechanical; mechanical properties; improved thermal ... See more keywords
Stability and mechanical, electronic, and optical investigations of a new Heusler alloy: Ag2ScGe
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DOI: 10.1016/j.rinp.2021.104518
Abstract: Abstract Using first-principles calculations, a new type of the full-Heusler alloy, namly, Ag2ScGe, with XA configuration, is proposed. The unit cell of the Ag2ScGe alloy consists of 16 atoms, and it is found that there… read more here.
Keywords: alloy; ag2scge alloy; electronic optical; stability mechanical ... See more keywords
Effect of the surface chemistry on the stability and mechanical properties of the Zirconia-Hydroxyapatite bioceramic
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DOI: 10.1016/j.surfin.2021.100980
Abstract: Abstract Hydroxyapatite/zirconia powders were produced by soft chemistry and characterized by several techniques. The effects of the sintering temperature on the densification, microstructure and mechanical properties of the bioceramics were studied. The HAP-10%ZrO2 bioceramic was… read more here.
Keywords: stability mechanical; mechanical properties; effect surface; surface chemistry ... See more keywords
Preparation of polyvinyl alcohol graphene oxide phosphonate film and research of thermal stability and mechanical properties.
Sign Up to like & getrecommendations! Published in 2018 at "Ultrasonics sonochemistry"
DOI: 10.1016/j.ultsonch.2018.01.003
Abstract: In this article, flake graphite, nitric acid, peroxyacetic acid and phosphoric acid are used to prepare graphene oxide phosphonic and phosphinic acids (GOPAs), and GOPAs and polyvinyl alcohol (PVA) are used to synthesize polyvinyl alcohol… read more here.
Keywords: graphene oxide; polyvinyl alcohol; film; stability mechanical ... See more keywords