Systematic study of formation and crystal structure of 3d-transition metal nitrides synthesized in a supercritical nitrogen fluid under 10 GPa and 1800K using diamond anvil cell and YAG laser heating

The exploration of the vast phase space of transition metal nitrides is critical for discovering novel materials and potential technological applications. Manganese mononitride with a tetragonal structure (space group I4/mmm) was synthesized in a laser-heating diamond anvil cell, which could be quenched to ambient pressure. The bulk modulus of 173 GPa was measured using in situ high-pressure diffraction, and the axial compressibility shows that, under pressure, the a direction is much more compressible than the c direction in tetragonal MnN. DFT results with correction of the on-site repulsion (GGA + U) confirm that tetragonal MnN is energetically stable and antiferromagnetic. This study highlights the need to include on-site repulsion to understand 3d metal nitrides.

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A systematic study on the MEAM interatomic potentials of the transition metal nitrides TMNs (TM=Ti, V, Cr, Fe) binary systems

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2019.07.114 ◽

2019 ◽

Vol 805 ◽

pp. 1081-1089 ◽

Cited By ~ 1

Author(s):

Shoubing Ding ◽

Xinqiang Wang

Keyword(s):

Transition Metal ◽

Systematic Study ◽

Binary Systems ◽

Metal Nitrides ◽

Interatomic Potentials ◽

Transition Metal Nitrides

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High-Pressure Annealing of a Prestructured Nanocrystalline Precursor to Obtain Tetragonal and Orthorhombic Polymorphs of Hf3N4

MRS Proceedings ◽

10.1557/opl.2014.366 ◽

2014 ◽

Vol 1655 ◽

Author(s):

Ashkan Salamat ◽

Pierre Bouvier ◽

Benjamin M. Gray ◽

Andrew L. Hector ◽

Simon A. J. Kimber ◽

...

Keyword(s):

High Pressure ◽

Transition Metal ◽

Fluorite Structure ◽

Metal Nitrides ◽

Transition Metal Nitrides ◽

X Ray Diffraction ◽

Semiconducting Materials ◽

Composition And Structure ◽

Metal Organic ◽

Diamond Anvil

ABSTRACTTransition metal nitrides containing metal ions in high oxidation states are a significant goal for the discovery of new families of semiconducting materials. Most metal nitride compounds prepared at high temperature and high pressure from the elements have metallic bonding. However amorphous or nanocrystalline compounds can be prepared via metal-organic chemistry routes giving rise to precursors with a high nitrogen:metal ratio. Using X-ray diffraction in parallel with high pressure laser heating in the diamond anvil cell this work highlights the possibility of retaining the composition and structure of a metastable nanocrystalline precursor under high pressure-temperature conditions. Specifically, a nanocrystalline Hf3N4 with a tetragonal defect-fluorite structure can be crystallized under high-P,T conditions. Increasing the pressure and temperature of crystallization leads to the formation of a fully recoverable orthorhombic (defect cottunite-structured) polymorph. This approach identifies a novel class of pathways to the synthesis of new crystalline nitrogen-rich transition metal nitrides.

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