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Wyszukujesz frazę "He, Yong" wg kryterium: Autor


Wyświetlanie 1-2 z 2
Tytuł:
Ab Initio Studies on Structural, Elastic, Thermodynamic and Electronic Properties of FeCrAs under Pressures
Autorzy:
He, De-Chun
Peng, Yong
He, Yong-Wei
Powiązania:
https://bibliotekanauki.pl/articles/1400506.pdf
Data publikacji:
2015-06
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
62.20.de
65.40.Ba
65.40.De
72.15.-v
Opis:
The structural, elastic, thermodynamic and electronic properties of nonmetallic metal FeCrAs are studied within density function perturbation theory. The thermodynamic properties of FeCrAs were deduced based on phonon frequencies within the framework of the quasiharmonic approximation. The calculated elastic modulus under various pressures indicates that FeCrAs is mechanically stable under pressure. The pressure-dependence of bulk and shear modulus, transverse and longitudinal sound velocities V (i.e. $V_{S}$ and $V_{L}$), elastic Debye temperature $\Theta_{E}$ of FeCrAs have also been investigated. The calculated values of B/G indicate that FeCrAs presents high ductility under pressure. However, it is interesting that the value of B/G reaches a maximum under 40 GPa and almost remains unchanged when the pressure is above 70 GPa. The calculations show that the heat capacity $C_{V}$ of this material is close to the Dulong-Petit limit 3R (about 224.61 J $mol^{-1} K^{-1}$) at high temperature regime. The analysis of electronic properties find that as the pressure increases, the absolute value of charge for As and Fe atom increases while Cr remains nearly a constant, indicating that the mechanic properties of FeCrAs under pressure should be mostly attributed to the interaction between Fe and As atoms.
Źródło:
Acta Physica Polonica A; 2015, 127, 6; 1637-1644
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
First-principles calculations on phase transition and elastic properties of CoN
Autorzy:
De-Chun, He
Yong, Peng
Su-Yuan, Li
Yong-Lin, He
Powiązania:
https://bibliotekanauki.pl/articles/1075580.pdf
Data publikacji:
2016-09
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
62.20.-x
62.20.de
62.50.-p
62.20.dq
Opis:
The structural phase transition and elastic properties of CoN are investigated by ab initio plane-wave pseudopotential density function theory method. The equilibrium lattice parameters a₀, elastic constants C_{ij}, bulk modulus B₀ and its derivative B'₀ are calculated. From the usual condition of equal enthalpy, the phase transition of CoN from zinc-blende to rocksalt structure occurs at 35.4 GPa with a volume collapse of about 15.6%, consistent with the calculated result 36 GPa (FP-LDA), but an uncertainty is about 4.4 GPa compared with the 31 GPa (ASA-GGA). All three independent elastic constants, C₁₁, C₁₂, and C₄₄ for CoN are calculated from direct computation of stresses generated by small strains. Both C₁₂ and C₄₄ are less sensitive to pressure as compared with C₁₁. The calculated conclusions offer theoretical data for the further research of the mechanical properties for CoN.
Źródło:
Acta Physica Polonica A; 2016, 130, 3; 743-747
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
    Wyświetlanie 1-2 z 2

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