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Updated: Apr 12, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Transformation of electronic properties and structural phase transition from HfN to Hf3N4
H H Huang1, Xiaofeng Fan, C Q Hu
1College of Materials Science and Engineering, Jilin University, Changchun 130012, People's Republic of China.
Abstract:
We report investigation of the structural phase transition and electronic properties of Hf(1-x)N (0 ⩽ x ⩽ 0.25) using first principles calculations. The defective NaCl-type structure with Hf vacancies (V(Hf)) is found to be stable over a large phase region. Hf3N4 with the Zr3N4-type structure is only stable in relative small region and readily destabilized when the stoichiometric ratio of N to Hf deviates from 4/3. The electronic and optic properties of Hf(1-x)N are controlled by the concentration of V(Hf). The full depletion of excess free electrons from Hf atoms results in the structural phase transition of Hf3N4.
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