First-principles investigations on structural, elastic, thermodynamic and electronic properties of Ni3X (X = Al, Ga and Ge) under pressure

Hou, Hua; Wen, Zhiqin; Zhao, Yuhong; Fu, Li; Wang, Nan; Han, Peide

doi:10.1016/j.intermet.2013.09.003

Cited by 76 publications

(28 citation statements)

References 26 publications

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“…As shown in Table 3, the sound velocities and Debye temperature are increasing with the addition of pressures. The T D increases with the applied pressure, which is similar to other L1 2 structures under pressure [17,19,20]. The value of T D obtained by LDA is larger than that obtained by the GGA.…”

Section: Debye Temperaturesupporting

confidence: 82%

First principles calculations of structural, elastic, electronic properties of Ir3Zr with L12 structure under high pressure

Liu

Wang

Wan

2015

Materials Chemistry and Physics

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Section: Debye Temperaturesupporting

confidence: 82%

First principles calculations of structural, elastic, electronic properties of Ir3Zr with L12 structure under high pressure

Liu

Wang

Wan

2015

Materials Chemistry and Physics

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“…The elastic constants of solid compounds are important, because of their close relations with various fundamental physical properties, such as elastic modulus, Debye temperature and phonon spectra . As is known, C 11 and C 33 characterize the bond strength along the 〈001〉 and 〈100〉 direction.…”

Section: Resultsmentioning

confidence: 99%

Structural, mechanical, electronic, and thermodynamic properties of dense B₃N₄ under high pressure predicted from first principles

Mao

Liu

Hou

et al. 2016

Physica Status Solidi (b)

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Five dense B3N4 structures are established by substitution of C atoms with B atoms in the five hypothetical dense C3N4 phases. The structural, elastic, and electronic properties of the five B3N4 polymorphs are investigated through the first‐principles calculations. Our calculations indicate that c‐B3N4 is energetically favorable in the five structures. Through the calculations of formation enthalpy, we conclude that the B3N4 polymorphs are thermodynamically stable at zero pressure except for the cs‐B3N4. The elastic moduli of the five B3N4 polymorphs are calculated using the Voigt–Reuss–Hill approximation. The calculated bulk modulus of cs‐B3N4 (337 GPa) is the highest of them. The c‐B3N4, with shear modulus of 248 GPa, might be a potentially ultra incompressible and hard material. By the elastic stability criteria, it is predicted that the cs‐B3N4, c‐B3N4, and p‐B3N4 are mechanically stable within 100 GPa, while the β‐B3N4 and α‐B3N4 become mechanically unstable when pressure increases to 30 and 80 GPa, respectively. The calculated B/G ratios indicate that cs‐B3N4 and p‐B3N4 possess a ductile nature within 100 GPa. The c‐B3N4 possess a brittle nature at 0 GPa, as it begins to be prone to ductility, when the pressure increases to 90 GPa. The calculated band structures and densities of states show that all the five B3N4 phases are insulative. Through the quasiharmonic Debye model, we also investigated the thermodynamic properties of these B3N4 polymorphs.

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“…Moreover, TDOS decreases with the increase of external pressure. It can be inferred that changes in the interaction potentials have occurred owing to the decrease of the distance between atoms under compression [35]. It can be also seen that a pseudogap exists near the Fermi level and the width of pseudogap increases with the increasing pressure.…”

Section: Electronic Propertiesmentioning

confidence: 94%

The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles

Yu-chun

Zhao

et al. 2015

Journal of Alloys and Compounds

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First-principles investigations on structural, elastic, thermodynamic and electronic properties of Ni3X (X = Al, Ga and Ge) under pressure

Cited by 76 publications

References 26 publications

First principles calculations of structural, elastic, electronic properties of Ir3Zr with L12 structure under high pressure

First principles calculations of structural, elastic, electronic properties of Ir3Zr with L12 structure under high pressure

Structural, mechanical, electronic, and thermodynamic properties of dense B₃N₄ under high pressure predicted from first principles

The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles

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First-principles investigations on structural, elastic, thermodynamic and electronic properties of Ni3X (X = Al, Ga and Ge) under pressure

Cited by 76 publications

References 26 publications

First principles calculations of structural, elastic, electronic properties of Ir3Zr with L12 structure under high pressure

First principles calculations of structural, elastic, electronic properties of Ir3Zr with L12 structure under high pressure

Structural, mechanical, electronic, and thermodynamic properties of dense B3N4 under high pressure predicted from first principles

The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles

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Structural, mechanical, electronic, and thermodynamic properties of dense B₃N₄ under high pressure predicted from first principles