A comparative study of structural, electronic and magnetic properties of DyOCl and HoOCl lanthanide oxychlorides: first-principles predictions of DFT, DFT + U and DFT + U + SOC methods

Akhtar, Mahreen; Rahman, Amin Ur; Iqbal, Azmat; Azam, Sikander; Qayyum, Abdul

doi:10.1088/2053-1591/ab8528

Cited by 3 publications

(1 citation statement)

References 37 publications

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“…Carbon nanocones may also have interesting applications as possible candidates for hydrogen storage [12,13], in the electrical field [14,15], drug delivery systems [16,17], in optoelectronics and nonlinear optics [18,19]. Nowadays, the explanation of experimental phenomena and the design of new optoelectronics materials are usually based on theoretical calculations [20]. This is because they represent one of the most powerful methods for predicting intrinsic properties and are less expensive to provide accurate results.…”

Section: Introductionmentioning

confidence: 99%

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

et al. 2023

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The density functional theory (DFT) levels B3LYP, B3PW91 and CAM-B3LYP/6-31+G(d) were used to systematically evaluate the reactivity, electronic, linear and non-linear optical (NLO) properties of the titanium dioxide, boron and nitrogen-doping C45H15-like carbon nanocone. Due to this doping, the |HOMO-LUMO| energy gap of the initial carbon nanocone (CO) has narrowed considerably and some values of the |HOMO-LUMO| gap energy of the derivatives formed are lower than 1 eV. This result shows that some of the derivatives may be used as suitable semiconductor materials and others as highly demanded-superconducting materials in the electronics industry. In addition, all these studied derivatives showed a red-shifted absorption maximum, however only the obtained derivative by substituting both five carbon atoms with five nitrogen atoms and ten carbon atoms with ten boron atoms (N5B10) exhibits the highest absorption capacity in the visible range, implying that the latter could be a promising candidate in photovoltaic devices. Finally, the first-order hyperpolarizability values of all the formed derivatives are largely superior to that of the pure carbon nanocone (CO) and also to that of the reference compound para-nitroaniline (p-NA), which leads us to say that these formed derivatives may be suitable candidates for NLO applications. Also, according to our investigations, the boron and nitrogen atom arrangements established within our studied carbon nanocone predict exothermic reactions in contrast to the data collected in the literature that predict endothermic reactions. Furthermore, with respect to dopant enhancements to our studied carbon nanocone, it should be noted that the simultaneous manipulation of the boron and nitrogen heteroatoms with a higher probability of boron presence than nitrogen offers new opportunities to improve the overall C5n2H5n carbon nanocone properties with n ≥ 3.

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Section: Introductionmentioning

confidence: 99%

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

et al. 2023

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Boron addition to AISI A213/P91 steel: Preliminary investigation on microstructural evolution and microhardness at simulated heat‐affected zone

Khajuria

Ахтар

Bedi

2022

Materialwissenschaft Werkst

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The motivation behind present investigation has been a step to create preliminary understanding towards structure‐property correlation i. e., microstructure and microhardness in presence of boron in P91 steel and in its subzones of heat‐affected zone with Gleeble simulation. For microstructure characterization and its comparison amongst selected two steels, light microscopy for prior austenite grain size, morphology of prior austenite grain boundaries and scanning electron microscopy at low‐resolution and high‐resolution in order to study evolution of sub‐structure i. e. martensitic lath block structure and nano‐precipitates were employed. Electron backscatter diffraction measurements of all coupons were done to understand the distribution and contribution of relative fraction of various grain and sub‐grain boundaries within local microstructure. Main effects of addition of 100 ppm boron to standard P91 steel as observed from present microstructural evaluation are; existence of fine nano‐precipitates P91‐coarse grained heat affected zone than its P91B counterpart, grain refinement in fine‐grained heat‐affected zone of both steels with partial dissolution of nano‐precipitates, coarsened nano‐precipitates in P91‐fine‐grained heat‐affected zone after post weld heat treatment, mixed‐structure of partially transformed martensite and coarsened undissolved prior austenite grains with nano‐precipitates in P91‐inter‐critical heat‐affected zone than P91B‐inter‐critical heat‐affected zone. However, difference in microhardness was primarily owing to variation of nano‐precipitates fraction area. In addition, present work induced grounds for microstructure stability i. e., grain boundary hardening in P91B weldments that suppresses type IV failure.

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A novel approach to envisage effects of boron in P91 steels through Gleeble weld-HAZ simulation and impression-creep

Khajuria

Ахтар

Bedi

2021

The Journal of Strain Analysis for Engineering Design

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This paper induced a novel methodology for the characterization of creep behavior of weld heat-affected zone (HAZ) for boron-free P91 (PM) and boron modified P91B (B-PM) steels. Gleeble-3800 thermo-mechanical simulator replicated specimens, representing coarse-grain HAZ (CGHAZ), fine-grained HAZ (FGHAZ), and inter-critical HAZ (ICHAZ). Short-term impression creep tests were conducted at 625°C/270-410MPa on PM/B-PM and their simulated HAZs after being subjected to post-weld heat treatment (PWHT) of 760°C/3 h. Microstructural characterization and local strain analyses were accomplished by electron back-scattered diffraction. Simulated microstructures of P91B-FG/ICHAZ after PWHT exhibited lath martensitic structure and large prior-austenite grain size as regards P91-FG/ICHAZ, correspondingly. Average values of local microstructural strain from local average misorientation were relatively high in B-PM and P91B-ICHAZ than PM and P91-ICHAZ, respectively. Similar observations were found for P91-CG/FGHAZ with their counterparts. Stress dependent steady-state creep-rate (SSCR) followed power-law for all specimens except PM. The minimum and maximum ranges of SSCR for P91B specimens were observed to be in a narrower range than P91 specimens. The value of stress exponent for all specimens was evaluated, and corresponding mechanisms were discussed. The analyses of microstructures and corresponding impression creep behavior of P91/P91B samples suggested that modification of 100 ppm boron to P91 steel improved creep-rupture ductility that delayed type IV failure at outer HAZ of P91 steel weldments.

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A comparative study of structural, electronic and magnetic properties of DyOCl and HoOCl lanthanide oxychlorides: first-principles predictions of DFT, DFT + U and DFT + U + SOC methods

Cited by 3 publications

References 37 publications

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Boron addition to AISI A213/P91 steel: Preliminary investigation on microstructural evolution and microhardness at simulated heat‐affected zone

A novel approach to envisage effects of boron in P91 steels through Gleeble weld-HAZ simulation and impression-creep

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A comparative study of structural, electronic and magnetic properties of DyOCl and HoOCl lanthanide oxychlorides: first-principles predictions of DFT, DFT + U and DFT + U + SOC methods

Cited by 3 publications

References 37 publications

Enhancing the reactivity, electronic, linear and non-linear optical properties of C45H15-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Enhancing the reactivity, electronic, linear and non-linear optical properties of C45H15-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Boron addition to AISI A213/P91 steel: Preliminary investigation on microstructural evolution and microhardness at simulated heat‐affected zone

A novel approach to envisage effects of boron in P91 steels through Gleeble weld-HAZ simulation and impression-creep

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Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

Enhancing the reactivity, electronic, linear and non-linear optical properties of C₄₅H₁₅-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study