Effects of pressure on structural, mechanical, and electronic properties of trigonal and monoclinic MgSiO3

Gao, Juan; Zeng, Wei; Tang, Bin; Fan, Ding; Liu, Qi‐Jun; Chang, Xiang-Hui; Zhong, Mi

doi:10.1016/j.solidstatesciences.2020.106261

Cited by 14 publications

(8 citation statements)

References 49 publications

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“…The higher T m of TaRh 2 B 2 indicates that the Ta-containing chiral compound is stiffer in comparison with the NbRh 2 B 2 compound, which also supports the analysis of the elastic moduli. These trigonal chiral compounds possess a higher T m (and consequently stiffer) compared with many other trigonal superconductors. ,, The variation of T m of TaRh 2 B 2 and NbRh 2 B 2 compounds with applied pressure has been displayed in Figure a,b, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…The elastic constants are calculated at 1, 1.5, 2.5, 4, 8, 12, and 16 GPa for TaRh 2 B 2 and at 4, 8, 12, and 16 GPa for NbRh 2 B 2 . The Born mechanical stability criteria have a modified form for the trigonal crystal under pressure as follows: , .25ex2ex ( C 11 − P ) > 0 ; ( C 33 − P ) > 0 ; ( C 44 − P ) > 0 ( C 11 − P ) > | C 12 + P | ( C 11 + C 12 ) ( C 33 − P ) > 2 false( C 13 + P false) 2 ( C 11 − C 12 − 2 P ) ( C 44 − P ) > 2 …”

Section: Resultsmentioning

confidence: 99%

“…However, the positive value of C 14 is not a criterion to be mechanically stable. Natural quartz, corundum, and many other trigonal compounds also possess a negative value of C 14 . − The impact of hydrostatic pressure on C 14 is significant for the NbRh 2 B 2 compound. Such small values of C 14 operate the symmetry regards to be hexagonal .…”

Section: Resultsmentioning

confidence: 99%

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Investigation of the Influence of Pressure on the Physical Properties and Superconducting Transition Temperature of Chiral Noncentrosymmetric TaRh₂B₂ and NbRh₂B₂

Asrafusjaman,

Islam,

Rahman

et al. 2023

ACS Omega

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TaRh 2 B 2 and NbRh 2 B 2 compounds exhibit noncentrosymmetric superconductivity with a chiral structure. Density functional theory-based ab-initio calculations have been executed to analyze the structural properties, mechanical stability, ductility/ brittleness behaviors, Debye temperature, melting temperature, optical response to incident photon energy, electronic characteristics, and superconducting transition temperature of chiral TaRh 2 B 2 and NbRh 2 B 2 compounds under pressure up to 16 GPa. Both the chiral phases are mechanically stable and exhibit ductile nature under the studied pressure. The maximum value of the Pugh ratio (an indicator of ductile/brittle behaviors) is observed to be 2.55 (for NbRh 2 B 2 ) and 2.52 (for TaRh 2 B 2 ) at 16 GPa. The lowest value of the Pugh ratio is noticed at 0 GPa for both these chiral compounds. The analysis of reflectivity spectra suggests that both the chiral compounds can be used as efficient reflecting materials in the visible energy region. At 0 GPa, the calculated densities of states (DOSs) at the Fermi level are found to be 1.59 and 2.13 states eV −1 per formula unit for TaRh 2 B 2 and NbRh 2 B 2 , respectively. The DOS values of both the chiral phases do not alter significantly with applied pressure. The shape of the DOS curve of both compounds remains almost invariant with applied pressure. The pressure-induced variation of Debye temperatures of both compounds is observed, which may cause the alternation of the superconducting transition temperature, T c , with applied pressure. The probable changing of T c with pressure has been analyzed from the McMillan equation.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Investigation of the Influence of Pressure on the Physical Properties and Superconducting Transition Temperature of Chiral Noncentrosymmetric TaRh₂B₂ and NbRh₂B₂

Asrafusjaman,

Islam,

Rahman

et al. 2023

ACS Omega

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“…Therefore, the information on the dynamics properties of MgSiO3 liquid is important for many applications in industry and materials science [1][2][3][4]. The structure, thermodynamic properties and transport properties of MgSiO3 meltswere investigated [5][6][7][8][9][10]. By using ab initio molecular dynamics simulation, Justin et al, [5] revealed that properties obtained from some alternative models show large relative errors compared to experiment, with viscosity.…”

Section: Introductionmentioning

confidence: 99%

“…By using ab initio molecular dynamics simulation, Justin et al, [5] revealed that properties obtained from some alternative models show large relative errors compared to experiment, with viscosity. Besides, San et al, and Gao et al, [4,6] studied the structural, electronic and mechanical properties of two MgSiO3 polymorphs under pressure. The network structure of MgSiO3 liquid consists of SiOx (x = 4-6) and MgOy (y = 3-9) units.…”

Section: Introductionmentioning

confidence: 99%

Study of Dynamic Properties in MgSiO3 Liquid under Compression by Mean of Molecular Dynamics Simulation

Kien¹,

Tuyen

Trang³

2022

MaP

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In this paper, the dynamic properties in MgSiO3 liquid are investigated by mean of molecular dynamics (MD) simulation. Our model informed that the total radial distribution function is good agreement experiment and other simulation data. We found that the SiOx-SiOx’ and MgOy-MgOy’ linked pairs have a tendency to forming clusters with the structural heterogeneity. The dynamic properties in models have been investigated though the self-diffusion and electrical conductivity. Moreover, we have presented evidence about the relationship between structure and dynamic heterogeneity in the model.

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Initial Decomposition Mechanism of H₂O₂ at High Temperature and Pressure

Zheng,

Hong,

Liu

et al. 2023

Physica Status Solidi (b)

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In recent years, H2O2 as an excellent rocket propellant has been widely studied. Herein, the initial decomposition mechanism of H2O2 is studied in detail by molecular dynamics simulation based on density functional theory. It is found that when the energy input to H2O2 is low, the mechanism of intermolecular hydrogen transfer is dominant. With the increase of input energy, the breaking of O–O becomes the first step of the initial reaction, H–O fracture becomes the second step, and finally the transfer of hydrogen to produce H2O and HO2.

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Effects of pressure on structural, mechanical, and electronic properties of trigonal and monoclinic MgSiO3

Cited by 14 publications

References 49 publications

Investigation of the Influence of Pressure on the Physical Properties and Superconducting Transition Temperature of Chiral Noncentrosymmetric TaRh₂B₂ and NbRh₂B₂

Investigation of the Influence of Pressure on the Physical Properties and Superconducting Transition Temperature of Chiral Noncentrosymmetric TaRh₂B₂ and NbRh₂B₂

Study of Dynamic Properties in MgSiO3 Liquid under Compression by Mean of Molecular Dynamics Simulation

Initial Decomposition Mechanism of H₂O₂ at High Temperature and Pressure

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Effects of pressure on structural, mechanical, and electronic properties of trigonal and monoclinic MgSiO3

Cited by 14 publications

References 49 publications

Investigation of the Influence of Pressure on the Physical Properties and Superconducting Transition Temperature of Chiral Noncentrosymmetric TaRh2B2 and NbRh2B2

Investigation of the Influence of Pressure on the Physical Properties and Superconducting Transition Temperature of Chiral Noncentrosymmetric TaRh2B2 and NbRh2B2

Study of Dynamic Properties in MgSiO3 Liquid under Compression by Mean of Molecular Dynamics Simulation

Initial Decomposition Mechanism of H2O2 at High Temperature and Pressure

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Investigation of the Influence of Pressure on the Physical Properties and Superconducting Transition Temperature of Chiral Noncentrosymmetric TaRh₂B₂ and NbRh₂B₂

Investigation of the Influence of Pressure on the Physical Properties and Superconducting Transition Temperature of Chiral Noncentrosymmetric TaRh₂B₂ and NbRh₂B₂

Initial Decomposition Mechanism of H₂O₂ at High Temperature and Pressure