Phase stability, elastic anisotropy and electronic structure of cubic MAl<sub>2</sub>(M = Mg, Ca, Sr and Ba) Laves phases from first-principles calculations

Kong, Yuanyuan; Duan, Yonghua; Ma, Lei; Li, Runyue

doi:10.1088/2053-1591/3/10/106505

Cited by 29 publications

(4 citation statements)

References 70 publications

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“…In addition, the predicted value of Poisson's ratio is 0.315 at 0 GPa and approaches to 0.363 at 50 GPa. The Poisson's value greater than 0.26 also verifies ductility of crystal structure [22]. In order to conclude that presented peaks of B/G and υ in figure 7(c and inset d) strongly confirm ductility of La 2 O 3 and fortunately, its ductility increases under high pressure.…”

Section: Elastic and Mechanical Propertiessupporting

confidence: 51%

Effect of Hydrostatic pressure on structural, electronic, optical and mechanical properties of Lanthanum Oxide (La₂O₃)

Erum¹,

Iqbal²,

Sagar³

et al. 2021

Phys. Scr.

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Effect of pressure variation on structural, electronic, optical, and mechanical properties of lanthanum oxide (La 2 O 3 ) have been investigated by using Cambridge Serial Total Energy Package (CASTEP) under reference of density functional theory (DFT) for ab initio calculations with plane wave basis set and pseudopotentials. The complete investigation of material demands calculations of many nuclei system on quantum scale and many nuclei system needs large simulations to predict accurate answers. DFT offers feasible solution of this complexity and allows investigation of materials on quantum scale accurately and precisely by considering electron density and finite k-points in Brillouin Zone (BZ).La 2 O 3 is compressible under the effect of applied high pressure but not offer any phase or structural transformation state 0 GPa to 50 GPa. The properties of lanthanide materials can be controlled to a large extent and relative energy by considering behavior of 4f and 5d electrons behavior. The application of pressure from 0 to 50 GPa reveals a predominant characteristic associated with narrowing of bandgap. All the calculated optical properties such as the complex dielectric function ε (ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n (ω), reflectivity R (ω), and effective number of electrons n eff , via sum rules shift towards the lower energies under the application of pressure. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. RECEIVED

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Section: Elastic and Mechanical Propertiessupporting

confidence: 51%

Effect of Hydrostatic pressure on structural, electronic, optical and mechanical properties of Lanthanum Oxide (La₂O₃)

Erum¹,

Iqbal²,

Sagar³

et al. 2021

Phys. Scr.

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“…Structural stability is one of the features that must be taken into account to characterize the feasibility of alloying of materials (in this case, pure V) with different elements. Hence, two criteria, including formation enthalpy (Δ H ) and cohesive energy ( E coh ), have been proposed as eqs and , respectively where E total and N total are the total energy and total number of atoms in the cell of pure V and the alloys, respectively. N V , N Ti , and N X are the numbers of V, Ti, and X (X = Al, Ni, Pd) in the samples, respectively.…”

Section: Resultsmentioning

confidence: 99%

Investigation of Mechanical, Thermal, Electrical, and Hydrogen Diffusion Properties in Ternary V–Ti–X Alloys: A Density Functional Theory Study

2022

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The effects of alloying and hydrogen dissolution on the mechanical, thermal, and electrical properties of vanadiumbased ternary alloys were investigated using density functional theory. Our study showed that pure V has a lower solution energy than V−Ti−X alloys. Also, tetrahedral interstitial sites are more favorable than octahedral sites to be occupied by the H atoms. Furthermore, the alloys with eight H atoms have a lower capacity than the pure V system for H-trapping at interstitial sites. These findings suggest that H-dissolution in alloys is less probable than in pure V, and the alloys are more resistant to hydrogen embrittlement, crack propagation, and fracture initiation. Indeed, V−Ti−Al shows a reliable performance and could be a viable non-Pd alloy for hydrogen separation. Studying the mechanical properties of pure V and the ternary alloys revealed that V−Ti−Ni provides the highest durability and better resistance to both external and hydrogen dissolution-induced internal stresses. The V−Ti−Pd alloy has a higher diffusion barrier energy (E b = 0.1807 eV) than pure V (E b = 0.1646 eV), indicating that the H atom faces more hindrance when it diffuses across the alloy. Nonetheless, in the hydrogen separation temperature range, the V−Ti−Pd alloy has the largest thermal expansion coefficient (α = 2.048×10 −5 K −1 ), which indicates its poor thermal characteristics. Altogether, the superior mechanical properties of the V−Ti−Ni alloy indicate that it will be resistant to deformation and have a long service life in hydrogen separation applications. The V−Ti−Ni alloy has a higher heat capacity than the others, which is important in exothermic processes like hydrogen separation.

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“…C 11 describes resistance in x-direction under linear compression. [49] Similarly, C 44 tells us about the resistance to shear deformation under applied shear stress. In general, we can say that C 44 deals with the hardness of the material.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

First‐principle investigation of XSrH₃ (X = K and Rb) perovskite‐type hydrides for hydrogen storage

Raza

Murtaza

Umm-e-Hani

et al. 2020

Int J of Quantum Chemistry

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Hydrogen can be utilized as an energy source; therefore, hydrogen storage has received the most appealing examination interest in recent years. The investigations of hydrogen storage applications center fundamentally around the examination of hydrogen capacity abilities of recently presented compounds. XSrH 3 (X = K and Rb) compounds have been examined by density functional theory (DFT) calculations to uncover their different characteristics, as well as hydrogen capacity properties, for the first time. Studied compounds are optimized in the cubic phase, and optimized lattice constants are obtained as 4.77 and 4.99 Å for KSrH 3 and RbSrH 3 , respectively. These hydrides have shown negative values of formation enthalpies as they are stable thermodynamically. XSrH 3 might be used in hydrogen storage applications because of high gravimetric hydrogen storage densities, which are 2.33 and 1.71 wt% for KSrH 3 and RbSrH 3 , respectively. Moreover, electronic properties confirm the semiconductor nature of these compounds having indirect band gaps of values 1.41 and 1.23 eV for KSrH 3 and RbSrH 3 , respectively. In addition, mechanical properties from elastic constants such as Young modulus and Pugh's ratio, also have been investigated, and these compounds were found to satisfy born stability conditions. Furthermore, Pugh's ratio and Cauchy pressure show that these hydrides have a brittle nature. Furthermore, thermodynamic properties such as entropy and Debye temperature have been examined using the quasiharmonic Debye model for different temperatures and pressures.

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Phase stability, elastic anisotropy and electronic structure of cubic MAl₂(M = Mg, Ca, Sr and Ba) Laves phases from first-principles calculations

Cited by 29 publications

References 70 publications

Effect of Hydrostatic pressure on structural, electronic, optical and mechanical properties of Lanthanum Oxide (La₂O₃)

Effect of Hydrostatic pressure on structural, electronic, optical and mechanical properties of Lanthanum Oxide (La₂O₃)

Investigation of Mechanical, Thermal, Electrical, and Hydrogen Diffusion Properties in Ternary V–Ti–X Alloys: A Density Functional Theory Study

First‐principle investigation of XSrH₃ (X = K and Rb) perovskite‐type hydrides for hydrogen storage

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Phase stability, elastic anisotropy and electronic structure of cubic MAl2(M = Mg, Ca, Sr and Ba) Laves phases from first-principles calculations

Cited by 29 publications

References 70 publications

Effect of Hydrostatic pressure on structural, electronic, optical and mechanical properties of Lanthanum Oxide (La2O3)

Effect of Hydrostatic pressure on structural, electronic, optical and mechanical properties of Lanthanum Oxide (La2O3)

Investigation of Mechanical, Thermal, Electrical, and Hydrogen Diffusion Properties in Ternary V–Ti–X Alloys: A Density Functional Theory Study

First‐principle investigation of XSrH3 (X = K and Rb) perovskite‐type hydrides for hydrogen storage

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Phase stability, elastic anisotropy and electronic structure of cubic MAl₂(M = Mg, Ca, Sr and Ba) Laves phases from first-principles calculations

Effect of Hydrostatic pressure on structural, electronic, optical and mechanical properties of Lanthanum Oxide (La₂O₃)

Effect of Hydrostatic pressure on structural, electronic, optical and mechanical properties of Lanthanum Oxide (La₂O₃)

First‐principle investigation of XSrH₃ (X = K and Rb) perovskite‐type hydrides for hydrogen storage