Stability, elastic and electronic properties of ta2n by first-principles calculations

Longpeng Zhu; Jiong Wang; Chenchen Dong; Yong Du; Shun Li Shang; Zi Kui Liu

doi:10.3390/cryst11040445

Stability, elastic and electronic properties of ta₂n by first-principles calculations

Longpeng Zhu, Jiong Wang, Chenchen Dong, Yong Du, Shun Li Shang, Zi Kui Liu

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Abstract

Owing to exploring the influence of the N atoms ordering in Ta₂N compounds on their properties, the stability, elastic, and electronic properties of Ta₂N compounds (Ta₂N-I: P3ml and Ta₂N-II: P31m) were investigated using first-principles calculations based on density functional theory. Ta₂N-II is energetically favorable according to the enthalpy of formation. Elastic constants were employed to reveal the stronger resistance to deformation, but weaker anisotropy, in Ta₂N-II. A ductile-brittle transition was found between Ta₂N-I (ductile) and Ta₂N-II (brittle). The partial density of states showed a stronger orbital hybridization of Ta-d and N-p in Ta₂N-II, resulting in stronger covalent bonding. The charge density difference illustrated the interaction of the Ta-N bond and electron distribution of Ta₂N.

Original language	English (US)
Article number	445
Journal	Crystals
Volume	11
Issue number	4
DOIs	https://doi.org/10.3390/cryst11040445
State	Published - Apr 2021

All Science Journal Classification (ASJC) codes

General Chemical Engineering
General Materials Science
Condensed Matter Physics
Inorganic Chemistry

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10.3390/cryst11040445

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@article{174c5c0520c64eee8f9a84491e7ca704,

title = "Stability, elastic and electronic properties of ta2n by first-principles calculations",

abstract = "Owing to exploring the influence of the N atoms ordering in Ta2N compounds on their properties, the stability, elastic, and electronic properties of Ta2N compounds (Ta2N-I: P3ml and Ta2N-II: P31m) were investigated using first-principles calculations based on density functional theory. Ta2N-II is energetically favorable according to the enthalpy of formation. Elastic constants were employed to reveal the stronger resistance to deformation, but weaker anisotropy, in Ta2N-II. A ductile-brittle transition was found between Ta2N-I (ductile) and Ta2N-II (brittle). The partial density of states showed a stronger orbital hybridization of Ta-d and N-p in Ta2N-II, resulting in stronger covalent bonding. The charge density difference illustrated the interaction of the Ta-N bond and electron distribution of Ta2N.",

author = "Longpeng Zhu and Jiong Wang and Chenchen Dong and Yong Du and Shang, {Shun Li} and Liu, {Zi Kui}",

note = "Funding Information: Funding: This research was funded by the National Key Research and Development Program of China (Materials Genome Initiative), grant number 2017YFB0701700, and the National Natural Science Foundation for Youth of China, grant number 51601228. Publisher Copyright: {\textcopyright} 2021 by the authors. Licensee MDPI, Basel, Switzerland.",

year = "2021",

month = apr,

doi = "10.3390/cryst11040445",

language = "English (US)",

volume = "11",

journal = "Crystals",

issn = "2073-4352",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "4",

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TY - JOUR

T1 - Stability, elastic and electronic properties of ta2n by first-principles calculations

AU - Zhu, Longpeng

AU - Wang, Jiong

AU - Dong, Chenchen

AU - Du, Yong

AU - Shang, Shun Li

AU - Liu, Zi Kui

N1 - Funding Information: Funding: This research was funded by the National Key Research and Development Program of China (Materials Genome Initiative), grant number 2017YFB0701700, and the National Natural Science Foundation for Youth of China, grant number 51601228. Publisher Copyright: © 2021 by the authors. Licensee MDPI, Basel, Switzerland.

PY - 2021/4

Y1 - 2021/4

N2 - Owing to exploring the influence of the N atoms ordering in Ta2N compounds on their properties, the stability, elastic, and electronic properties of Ta2N compounds (Ta2N-I: P3ml and Ta2N-II: P31m) were investigated using first-principles calculations based on density functional theory. Ta2N-II is energetically favorable according to the enthalpy of formation. Elastic constants were employed to reveal the stronger resistance to deformation, but weaker anisotropy, in Ta2N-II. A ductile-brittle transition was found between Ta2N-I (ductile) and Ta2N-II (brittle). The partial density of states showed a stronger orbital hybridization of Ta-d and N-p in Ta2N-II, resulting in stronger covalent bonding. The charge density difference illustrated the interaction of the Ta-N bond and electron distribution of Ta2N.

AB - Owing to exploring the influence of the N atoms ordering in Ta2N compounds on their properties, the stability, elastic, and electronic properties of Ta2N compounds (Ta2N-I: P3ml and Ta2N-II: P31m) were investigated using first-principles calculations based on density functional theory. Ta2N-II is energetically favorable according to the enthalpy of formation. Elastic constants were employed to reveal the stronger resistance to deformation, but weaker anisotropy, in Ta2N-II. A ductile-brittle transition was found between Ta2N-I (ductile) and Ta2N-II (brittle). The partial density of states showed a stronger orbital hybridization of Ta-d and N-p in Ta2N-II, resulting in stronger covalent bonding. The charge density difference illustrated the interaction of the Ta-N bond and electron distribution of Ta2N.

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U2 - 10.3390/cryst11040445

DO - 10.3390/cryst11040445

M3 - Article

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SN - 2073-4352

VL - 11

JO - Crystals

JF - Crystals

IS - 4

M1 - 445

ER -

Stability, elastic and electronic properties of ta₂n by first-principles calculations

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