First principle study on the predicted phase transition of MN (M  =  Zr, La and Th)

Li, Yalin; Mo, Dan; Wang, Y D

doi:10.1088/1361-648x/ab1f9a

Cited by 7 publications

(5 citation statements)

References 37 publications

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“…The phonon dispersion comparison chart of the undamaged structure and the damaged structure in Figure 12 shows that the phonon dispersion of the damaged structure significantly softened relative to the undamaged structure. Under high pressure, the crystal structure may produce a phase change and affect the stability of the structure, which is consistent with the conclusion previously stated [35]. In conclusion, the Fe-Si covalent bond destruction, lattice damage, and phase change leads to the structural instability of DO3 under large compressive strains.…”

Section: Electron Densitysupporting

confidence: 91%

Mechanical Properties of DO3 Based on First Principles

Zhang

Huang

2020

Crystals

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The elastic constants, ideal strength, band structure and electronic density state of Fe3Si (DO3) under triaxial tension and triaxial compression were studied using the first principle. The structural parameters calculated at zero pressure are consistent with the experimental results. The dependence of elastic constant and strain can be obtained using static finite strain technique. The ideal triaxial tensile and compressive strength of DO3 were studied by calculating the stress–strain relationship. The micro mechanism that affects the stability of the structure was analyzed using the results of electronic structure calculation. The results showed that the compressive strength of DO3 structure is higher than the tensile strength. When the stress of cell structure exceeds a limit, the covalent bond of Fe–Si is destroyed, resulting in the sudden decrease of G and E and the abnormal change of electronic density of state.

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Section: Electron Densitysupporting

confidence: 91%

Mechanical Properties of DO3 Based on First Principles

Zhang

Huang

2020

Crystals

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“…The structure search identifies the zero-pressure ground-state structures of ZrN and HfN both in the B1 phase (4 formula units/cell) with the Fm 3̅ m symmetry. The optimized lattice parameters listed in Table are in good agreement with available experimental and theoretical , results. The Wyckoff positions of Zr/Hf and N are 4 a (0.0000, 0.0000, 0.0000) and 4 b (0.5000, 0.5000, 0.5000), respectively.…”

Section: Resultsmentioning

confidence: 99%

Stress–Strain Relations and Deformation Mechanisms of ZrN and HfN Superconductors

Cui

Peng

2022

Crystal Growth & Design

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Zirconium and hafnium nitrides are charmingly hard superconductors [X. J. Chen et al. Proc. Natl. Acad. Sci. U.S.A., 2005, 102, 3198] with specific application under extreme conditions. Understanding the intrinsic hardness, especially under Vickers indentation deformation, in these superconductors is very important. Here, we perform first-principles studies of the stress–strain relations and deformation mechanisms of ZrN and HfN under compressive, tensile, pure shear, and indentation strains. The results offer a comprehensive description of their versatile stress responses, and the calculated indentation shear strengths for ZrN and HfN agree well with experimental results. The superior performance characteristics of HfN, compared to the isostructural ZrN, is attributed to the higher valence electron concentration that strengthens the Hf–N bonds. These results reveal the atomistic mechanisms for the mechanical properties of ZrN and HfN, providing insights for further exploration of hard and ultrahard transition-metal compounds.

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“…Moreover, the values of C 33 and C 23 have an obvious jump near 34 GPa. These elastic constant jumps at phase transition pressure are typical in second-order continuous structure phase transitions [29,30]. The elastic constants C 11 , C 22 , and C 33 represent the uniaxial compressive elasticity along the [100] (a axis), [010] (b axis), and [001] (c axis) directions, respectively.…”

Section: Resultsmentioning

confidence: 99%

Evolution of the Structural, Mechanical, and Phonon Properties of GeSe Polymorphs in a Pressure-Induced Second-Order Phase Transition

et al. 2019

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A pressure-induced structural transition from the layered-like phase (Pnma) to another bilayer structure (Cmcm) in GeSe was investigated with first principle calculations. The variations of the structural, electronic, elastic, and vibrational properties of GeSe with the application of pressure were obtained. The transformation from the Pnma to Cmcm phase occurred at 34 GPa. The Cmcm phase structure showed dynamical stability above 37 GPa. The lattice parameters and the equation of state varied continuously at the transition pressure. Obvious stiffening in the C33 and C23 elastic constants associated with the compressive and shear components was observed to occur within the phase transition process. Two characteristic Raman modes (Ag and B3g) of the Pnma phase showed significant softening by increasing the pressure.

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First principle study on the predicted phase transition of MN (M = Zr, La and Th)

Cited by 7 publications

References 37 publications

Mechanical Properties of DO3 Based on First Principles

Mechanical Properties of DO3 Based on First Principles

Stress–Strain Relations and Deformation Mechanisms of ZrN and HfN Superconductors

Evolution of the Structural, Mechanical, and Phonon Properties of GeSe Polymorphs in a Pressure-Induced Second-Order Phase Transition

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