Journal of Alloys and Compounds, volume 702, pages 132-137

Prediction and characterization of the marcasite phase of iron pernitride under high pressure

Zhongyu Wang ^{1, 2}

Yucai Li ³

Hengtao Li ³

Ismail Harran ³

Mingzhen Jia ³

Hui Wang ³

Yuanzheng Chen ³

Hongyan Wang ³

NANNAN WU ⁴

Hide authors affiliations Show authors affiliations: 4 affiliations

School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu 610031, People's Republic of China |

Tourism and Urban-Rural Planning College, Chengdu University of Technology, Chengdu 610031, People's Republic of China |

⁴

Inner Mongolia University of Science &Technology, School of Science, Baotou 014000, People's Republic of China |

Publication type: Journal Article

Publication date: 2017-04-01

Elsevier

Journal: Journal of Alloys and Compounds

Quartile SCImago

Quartile WOS

Impact factor: 6.2

ISSN: 09258388

DOI: 10.1016/j.jallcom.2017.01.219

Copy DOI

Materials Chemistry

Metals and Alloys

Mechanical Engineering

Mechanics of Materials

Abstract

Using the unbiased structure searching CALYPSO techniques and the first-principles calculations, we predicted a phase transition in iron pernitride (FeN2) at 22 GPa from the hexagonal R-3m structure to an orthorhombic Pnnm structure. Although the Pnnm structure is a well-known marcasite phase of transition-metal pernitrides, to our knowledge, this is the first report about the pressure-induced phase transition to the Pnnm structure in the FeN2 compound. The dynamically and mechanically stable for the Pnnm phase are evaluated, further confirming this phase transition. By assessing the elastic property of the Pnnm structure, the result indicates that it displays excellent brittle and hardness characters. Viewing it's structure, a dinitrogen unit and a coordinating iron atom characterized by N-sharing six-fold FeN6 octahedrons are found. Based on the quantum-chemical analysis, the dinitrogen unit was formulated as a quasi-molecular double-bonded N22− and a mixed covalent N N and Fe N bonding nature was identified in the structure. These structural and covalent bonding characters play a crucial role to its excellent mechanical properties. The present results extend the well-known marcasite phase in other transition-metal pernitrides to the FeN2 compound and provide a perspective toward the understanding of the synthesis and chemical bonding of N-rich FeN2 under high pressure.

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Crystals	Crystals, 1, 4.55% Crystals 1 publication, 4.55%
Nature Communications	Nature Communications, 1, 4.55% Nature Communications 1 publication, 4.55%
Scientific Reports	Scientific Reports, 1, 4.55% Scientific Reports 1 publication, 4.55%
Journal of Physics Condensed Matter	Journal of Physics Condensed Matter, 1, 4.55% Journal of Physics Condensed Matter 1 publication, 4.55%
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Ceramics International	Ceramics International, 1, 4.55% Ceramics International 1 publication, 4.55%
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Physica Status Solidi (B): Basic Research	Physica Status Solidi (B): Basic Research, 1, 4.55% Physica Status Solidi (B): Basic Research 1 publication, 4.55%
Inorganic Chemistry	Inorganic Chemistry, 1, 4.55% Inorganic Chemistry 1 publication, 4.55%
Chemistry of Materials	Chemistry of Materials, 1, 4.55% Chemistry of Materials 1 publication, 4.55%
Crystal Growth and Design	Crystal Growth and Design, 1, 4.55% Crystal Growth and Design 1 publication, 4.55%
Journal of Physical Chemistry C	Journal of Physical Chemistry C, 1, 4.55% Journal of Physical Chemistry C 1 publication, 4.55%
RSC Advances	RSC Advances, 1, 4.55% RSC Advances 1 publication, 4.55%
Materials Research Innovations	Materials Research Innovations, 1, 4.55% Materials Research Innovations 1 publication, 4.55%
Physical Review Materials	Physical Review Materials, 1, 4.55% Physical Review Materials 1 publication, 4.55%
Physical Review B	Physical Review B, 1, 4.55% Physical Review B 1 publication, 4.55%
Russian Chemical Reviews	Russian Chemical Reviews, 1, 4.55% Russian Chemical Reviews 1 publication, 4.55%
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Citations by publishers

	1 2 3 4 5 6
Elsevier	Elsevier, 6, 27.27% Elsevier 6 publications, 27.27%
American Chemical Society (ACS)	American Chemical Society (ACS), 4, 18.18% American Chemical Society (ACS) 4 publications, 18.18%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 3, 13.64% Royal Society of Chemistry (RSC) 3 publications, 13.64%
Springer Nature	Springer Nature, 2, 9.09% Springer Nature 2 publications, 9.09%
American Physical Society (APS)	American Physical Society (APS), 2, 9.09% American Physical Society (APS) 2 publications, 9.09%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 1, 4.55% Multidisciplinary Digital Publishing Institute (MDPI) 1 publication, 4.55%
IOP Publishing	IOP Publishing, 1, 4.55% IOP Publishing 1 publication, 4.55%
Wiley	Wiley, 1, 4.55% Wiley 1 publication, 4.55%
Taylor & Francis	Taylor & Francis, 1, 4.55% Taylor & Francis 1 publication, 4.55%
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii	Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii, 1, 4.55% Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii 1 publication, 4.55%
	1 2 3 4 5 6

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Wang Z. et al. Prediction and characterization of the marcasite phase of iron pernitride under high pressure // Journal of Alloys and Compounds. 2017. Vol. 702. pp. 132-137.

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Wang Z., Li Y., Li H., Harran I., Jia M., Wang H., Chen Y., Wang H., WU N. Prediction and characterization of the marcasite phase of iron pernitride under high pressure // Journal of Alloys and Compounds. 2017. Vol. 702. pp. 132-137.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1016/j.jallcom.2017.01.219

UR - https://doi.org/10.1016/j.jallcom.2017.01.219

TI - Prediction and characterization of the marcasite phase of iron pernitride under high pressure

T2 - Journal of Alloys and Compounds

AU - Wang, Zhongyu

AU - Li, Yucai

AU - Li, Hengtao

AU - Harran, Ismail

AU - Jia, Mingzhen

AU - Wang, Hui

AU - Chen, Yuanzheng

AU - Wang, Hongyan

AU - WU, NANNAN

PY - 2017

DA - 2017/04/01 00:00:00

PB - Elsevier

SP - 132-137

VL - 702

SN - 0925-8388

ER -

BibTex

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BibTex Copy

@article{2017_Wang,

author = {Zhongyu Wang and Yucai Li and Hengtao Li and Ismail Harran and Mingzhen Jia and Hui Wang and Yuanzheng Chen and Hongyan Wang and NANNAN WU},

title = {Prediction and characterization of the marcasite phase of iron pernitride under high pressure},

journal = {Journal of Alloys and Compounds},

year = {2017},

volume = {702},

publisher = {Elsevier},

month = {apr},

url = {https://doi.org/10.1016/j.jallcom.2017.01.219},

pages = {132--137},

doi = {10.1016/j.jallcom.2017.01.219}

}

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Publisher

Elsevier

Journal

Journal of Alloys and Compounds

Quartile SCImago

Quartile WOS

Impact factor

6.2

ISSN

09258388 (Print)