Thermodynamics of the iron-nitrogen system with vacancies. From first principles to applications

Thermodynamics of the iron-nitrogen system with vacancies. From first principles to applications

Density Functional Theory (DFT) and Atomistic Kinetic Monte Carlo is employed in this work to assess the thermodynamic behaviour of the α (BCC) and γ (FCC) allotropes in the iron-nitrogen system. The calculated nitrogen solubility at unit nitrogen activity from (250 

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Veröffentlicht in:Journal of alloys and compounds 2020-04, Vol.821, p.153343, Article 153343
Hauptverfasser: Karimi, Aurash, Auinger, Michael
Format: Artikel
Sprache:eng
Schlagworte:
Allotropy
Atomic scale structure
Body centered cubic lattice
Computer simulation
Crystal defects
Density functional theory
Face centered cubic lattice
First principles
Gamma phase
Grain boundaries
Iron
Lattice vacancies
Metals and alloys
Nitrogen
Phase change
Phase transitions
Point defects
Solid state reactions
Solubility
Thermodynamic modelling
Thermodynamic properties
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Zusammenfassung:Density Functional Theory (DFT) and Atomistic Kinetic Monte Carlo is employed in this work to assess the thermodynamic behaviour of the α (BCC) and γ (FCC) allotropes in the iron-nitrogen system. The calculated nitrogen solubility at unit nitrogen activity from (250 
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2019.153343