A first principles investigation on the influence of transition-metal elements on the structural, mechanical, and anisotropic properties of CaM2Al20 intermetallics

Zhang, Xudong; Dong, Tianhui; Ma, He; Li, Dong-Zhi; Ying, Caihong; Liu, Cong; Wang, Feng

doi:10.1016/j.jmgm.2019.107509

Cited by 45 publications

(11 citation statements)

References 66 publications

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“…[42][43][44] Naturally, the dynamically stability of a solid is examined by the phonon dispersion curves. [45][46][47] The thermodynamically stability of a solid is calculated by the formation enthalpy (ΔH), [48][49][50][51] which is given by:…”

Section: Models and Methodsmentioning

confidence: 99%

“…Naturally, the dynamically stability of a solid is examined by the phonon dispersion curves 45‐47 . The thermodynamically stability of a solid is calculated by the formation enthalpy (Δ H ), 48‐51 which is given by:

normalΔ H ()(, NiPt) = \frac{1}{2} ()(, E_{total} ()(, NiPt) - E_{Ni} - E_{Pt})

where E total (NiPt), E Ni and E Pt are the calculated total energy of NiPt, Ni and Pt, respectively.…”

Section: Models and Methodsmentioning

confidence: 99%

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First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

Pan

Chen

2020

Int J Energy Res

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Noble metal nanoparticles are attractive catalytic materials because of the excellent physical and chemical properties. However, the structural stability and hydrogenation mechanism of NiPt nanoparticle are not entirely unclear due to the structural feature. We apply the first-principles calculations to study the structure, mechanical and electronic properties of NiPt nanoparticle. In particular, the hydrogenation mechanism of NiPt is studied. Here, four nanoparticles (line, ladder, saw tooth and triangular) and three crystal structures (cubic and tetragonal) are considered. The calculated results show that the crystal NiPt is more thermodynamically stable than the nanoparticles. We first find that the NiPt with tetragonal structure (P4/mmm) is a stable phase among these crystal structures. The calculated lattice parameters of the tetragonal NiPt are a = 2.731 Å and c = 3.664 Å. In addition, the tetragonal structure is mechanically stable. In particular, it is found that the hydrogen (H) occupies the octahedral interstice site in comparison to the tetrahedral interstice site. Essentially, the hydrogenation behavior of NiPt is attributed to the strong hybridization between H and NiPt.

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Section: Models and Methodsmentioning

confidence: 99%

normalΔ H ()(, NiPt) = \frac{1}{2} ()(, E_{total} ()(, NiPt) - E_{Ni} - E_{Pt})

where E total (NiPt), E Ni and E Pt are the calculated total energy of NiPt, Ni and Pt, respectively.…”

Section: Models and Methodsmentioning

confidence: 99%

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

Pan

Chen

2020

Int J Energy Res

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“…This explains why Al 3 Ta has the highest hardness. In view of nine compounds, the shapes of TDOS for Al 3 It is obvious that the TDOS at the Fermi level for Al3Sc, Al3Ti, Al3V, Al3 Al3Nb, Al3La, Al3Hf and Al3Ta are 3.43, 4.25, 1.99, 3.59, 3.85, 1.30, 4.65, 3.71, and trons/eV, respectively. The TDOS curve in Figure 9 also shows the pseudogap which is due to the electron transfer to the low energy region.…”

Section: Electronic Structuresmentioning

confidence: 99%

“…The calculated lattice constant (a, c in Å), density (ρ, g/cm3 ), volume (Å 3 ), ∆Hr (eV/atom) and Ecoh (eV/atom) of the Al 3 TM compounds.…”

mentioning

confidence: 99%

Exploration of D022-Type Al3TM(TM = Sc, Ti, V, Zr, Nb, Hf, Ta): Elastic Anisotropy, Electronic Structures, Work Function and Experimental Design

Zhang

Sun

et al. 2021

Materials

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The structural properties, elastic anisotropy, electronic structures and work function of D022-type Al3TM (TM = Sc, Ti, V, Y, Zr, Nb, La, Hf, Ta) are studied using the first-principles calculations. The results indicate that the obtained formation enthalpy and cohesive energy of these compounds are in accordance with the other calculated values. It is found that the Al3Zr is the most thermodynamic stable compound. The mechanical property indexes, such as elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and Vickers hardness are systematically explored. Moreover, the calculated universal anisotropic index, percent anisotropy and shear anisotropic factors of D022-type Al3TM are analyzed carefully. It demonstrates that the shear modulus anisotropy of Al3La is the strongest, while that of Al3Ta is the weakest. In particular, the density of states at Fermi level is not zero, suggesting that these phases have metal properties and electrical conductivity. More importantly, the mechanisms of correlation between hardness and Young’s modulus are further explained by the work function. Finally, the experimental design proves that D022-Al3Ta has an excellent strengthening effect.

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“…Taking into account that the AEs are considered to be a form of microseismicity, it is reasonable to assume that tools used for the analysis of earthquakes could also be used to analyse the AE activity after proper modifications [10][11][12][13]. In this direction, assuming that the fracture phenomena which instigate the creation of both earthquakes and AEs, although at different scales, are non-linear procedures of intricate dynamical systems during their non-equilibrium stationary states-one may even consider them as phase transitions-are governed by multi-fractality, self-similar structure, exhibiting large scale correlations and memory effects; the use of advance statistical tools is advocated, instead of the classical statistical physics [14][15][16][17][18][19][20]. Non-extensive statistical mechanics (NESM) introduced by Tsallis [21][22][23][24][25], based on the principle of entropy have been proven a reliable statistical framework for analysing intricate dynamical systems such as the fracture mechanisms responsible for the generation of earthquakes and AEs.…”

Section: Introductionmentioning

confidence: 99%

Non-Extensive Statistical Analysis of Acoustic Emissions: The Variability of Entropic Index q during Loading of Brittle Materials Until Fracture

Loukidis

Triantis

2021

Entropy

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Non-extensive statistical mechanics (NESM), introduced by Tsallis based on the principle of non-additive entropy, is a generalisation of the Boltzmann–Gibbs statistics. NESM has been shown to provide the necessary theoretical and analytical implementation for studying complex systems such as the fracture mechanisms and crack evolution processes that occur in mechanically loaded specimens of brittle materials. In the current work, acoustic emission (AE) data recorded when marble and cement mortar specimens were subjected to three distinct loading protocols until fracture, are discussed in the context of NESM. The NESM analysis showed that the cumulative distribution functions of the AE interevent times (i.e., the time interval between successive AE hits) follow a q-exponential function. For each examined specimen, the corresponding Tsallis entropic q-indices and the parameters βq and τq were calculated. The entropic index q shows a systematic behaviour strongly related to the various stages of the implemented loading protocols for all the examined specimens. Results seem to support the idea of using the entropic index q as a potential pre-failure indicator for the impending catastrophic fracture of the mechanically loaded specimens.

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A first principles investigation on the influence of transition-metal elements on the structural, mechanical, and anisotropic properties of CaM2Al20 intermetallics

Cited by 45 publications

References 66 publications

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

Exploration of D022-Type Al3TM(TM = Sc, Ti, V, Zr, Nb, Hf, Ta): Elastic Anisotropy, Electronic Structures, Work Function and Experimental Design

Non-Extensive Statistical Analysis of Acoustic Emissions: The Variability of Entropic Index q during Loading of Brittle Materials Until Fracture

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