Phase stability, elastic, anisotropic and thermodynamic properties of GdT2Al20 (T = Ti, V, Cr) compounds: A first-principles study

Zhang, Xudong; Huang, Wenyi; Chen, Jiaying; Liu, Cong; Yu, Hui; Zhao, Lei; Jiang, Wei

doi:10.1016/j.vacuum.2018.09.001

Cited by 39 publications

(4 citation statements)

References 49 publications

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“…Naturally, the structural stability of a solid is related to the chemical potential between the atom and the near atom. [54][55][56][57] Therefore, the stability of the bulk GaN with the N-vacancy is calculated by the vacancy formation energy. [58][59][60] The calculated method of vacancy stability is seen by the previous work.…”

Section: Resultsmentioning

confidence: 99%

Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations

Pan¹

2021

Intl J of Energy Research

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Gallium nitride (GaN) is a promising semiconductor material for the application of the high power electronic, optoelectronic, laser diodes, etc. The previous works have been focused on the electronic and optical properties of the monolayer GaN. However, the structural, electronic and optical properties of the bulk GaN are unclear. In particular, the role of N-vacancy on the electronic and optical properties of the bulk GaN is unknown. In this work, we apply first-principles calculations to study the influence of N-vacancy on the structural, electronic and optical properties of the bulk GaN. Three bulk GaN: hexagonal (P63/mc), cubic (F-43m) and cubic (Fm-3m) are considered. The result shows that the N-vacancy is thermodynamic stability in bulk GaN. The thermodynamic stability of the GaN with the N-vacancy is demonstrated by the change of Ga N bond. Three GaN show the semiconductor feature because of the role of N-2p state. The calculated band gap of GaN with the P63mc, F-43m and Fm-3m is 1.651, 1.489 and 0.450 eV. However, the N-vacancy enhances the electronic jump of GaN because the N-vacancy induces the move of the position of Fermi level to the region of the conduction band. The metallic behavior of GaN with the N-vacancy is demonstrated by the dielectric function diagram. In particular, the N-vacancy gives rise to the visible light region optical adsorption compared to the corresponding bulk GaN.

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Section: Resultsmentioning

confidence: 99%

Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations

Pan¹

2021

Intl J of Energy Research

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“…For known and unknown Cr‐Al compounds, the structural stability of a solid is estimated dynamically and thermodynamically . The thermodynamic stability of a crystal structure is calculated by formation enthalpy( ΔH ), which is given by:

normalΔ H = \frac{E ((), {Cr}_{x} {Al}_{y}) - italicxE ((), Cr) - italicyE ((), Al)}{x + y}

where E (Cr x Al y ), E (Al), and E (Cr) are the calculated total energy of Cr‐Al compounds, Al atom, and Cr atom. x and y are the number of Cr and Al in Cr‐Al compounds, respectively.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Cr concentration driving the structural, mechanical, and thermodynamic properties of Cr‐Al compounds from first‐principles calculations

Pan

2019

Int J of Quantum Chemistry

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Cr‐Al binary compounds are regarded as the potential high‐temperature structural materials. However, the structure and important properties of Cr‐Al compounds are not completely unclear. Here, we report on the influence of Cr concentration on the structural, mechanical, and thermodynamic properties of Cr‐Al compounds by using the first‐principles calculations. Four novel Cr‐Al compounds, Cr3Al8 with monoclinic structure (C2/m), Cr3Al5 with hexagonal structure (P63mc), Cr2Al3 with tetragonal structure (I4/mmm), and Cr3Al with cubic structure (Pm‐3 m), are predicted. The calculated elastic modulus of Cr‐Al compounds gradually increases with increasing Cr concentration. Compared to other Cr‐Al compounds, our predicted Cr3Al with cubic structure exhibits a strong deformation resistance and high hardness due to symmetrical CrAl bonds. However, the Debye temperature of Cr7Al3 is larger than that of other Cr‐Al compounds. The calculated phonon density of state shows that the high‐temperature thermodynamic properties of Cr‐Al compounds are attributed to the vibration of Al atom and CrAl bond.

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“…Many materials properties, e.g., elastic constants, feature a qualitatively very different behavior if finite-temperature contributions are taken into account [13][14][15][16]. For example, thermal expansion typically causes a strong decrease of elastic constants.…”

Section: Introductionmentioning

confidence: 99%

“…Besides the principal challenge to include finitetemperature contributions, the alloys' phase stability can further impact materials properties [16,[21][22][23]. In Ti, for example, the high-temperature bcc phase is unstable at low temperatures (see, e.g., Ref.…”

Section: Introductionmentioning

confidence: 99%

Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials

Gubaev

Ikeda

Tasnádi

et al. 2021

Phys. Rev. Materials

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An active learning approach to train machine-learning interatomic potentials (moment tensor potentials) for multicomponent alloys to ab initio data is presented. Employing this approach, the disordered body-centered cubic (bcc) TiZrHfTa x system with varying Ta concentration is investigated via molecular dynamics simulations. Our results show a strong interplay between elastic properties and the structural ω phase stability, strongly affecting the mechanical properties. Based on these insights we systematically screen composition space for regimes where elastic constants show little or no temperature dependence (elinvar effect).

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Phase stability, elastic, anisotropic and thermodynamic properties of GdT2Al20 (T = Ti, V, Cr) compounds: A first-principles study

Cited by 39 publications

References 49 publications

Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations

Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations

Cr concentration driving the structural, mechanical, and thermodynamic properties of Cr‐Al compounds from first‐principles calculations

Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials

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Phase stability, elastic, anisotropic and thermodynamic properties of GdT2Al20 (T = Ti, V, Cr) compounds: A first-principles study

Cited by 39 publications

References 49 publications

Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations

Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations

Cr concentration driving the structural, mechanical, and thermodynamic properties of Cr‐Al compounds from first‐principles calculations

Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials

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Phase stability, elastic, anisotropic and thermodynamic properties of GdT2Al20 (T = Ti, V, Cr) compounds: A first-principles study