Crystal structure determination of Hagg carbide, χ-Fe5C2 by first-principles calculations and Rietveld refinement
- Author
- LEINEWEBER, Andreas1 ; SHUNLI SHANG2 ; LIU, Zi-Kui2 ; WIDENMEYER, Marc3 ; NIEWA, Rainer3
[1] Max Planck Institute for Intelligent Systems (formerly Max Planck Institute for Metals Research), Heisenbergstrasse 3, 70569 Stuttgart, Germany
[2] Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, United States
[3] Department of Chemistry, University of Stuttgart, 70569 Stuttgart, Germany - Source
Zeitschrift für Kristallographie. 2012, Vol 227, Num 4, pp 207-220, 14 p ; ref : 46 ref
- CODEN
- ZEKRDZ
- ISSN
- 0044-2968
- Scientific domain
- Crystallography; Geology; Metallurgy, welding
- Publisher
- Oldenbourg, München
- Publication country
- Germany
- Document type
- Article
- Language
- English
- Author keyword
- First-principles calculations Iron carbide Line-broadening analysis Microstrain Powder diffraction structure analysis Rietveld refinement X-ray diffraction
- Keyword (fr)
- Anisotropie Carbure de fer Cisaillement Constante élasticité Cristal monoclinique Diagramme diffraction Diagramme poudre Diffraction RX Diffraction neutron Dilatation thermique Distorsion Elargissement raie Etude théorique Fer Groupe espace Groupe symétrie Module élasticité Méthode Rietveld Méthode fonctionnelle densité Optimisation Propriété symétrie Réseau monoclinique Réseau triclinique Structure cristalline Symétrie cristalline 6112L 6150A 6166F 7115M
- Keyword (en)
- Anisotropy Iron carbide Shear Elastic constants Monoclinic crystals Diffraction pattern Powder pattern XRD Neutron diffraction Thermal expansion Distortion Line broadening Theoretical study Iron Space groups Symmetry groups Elastic modulus Rietveld method Density functional method Optimization Symmetry property Monoclinic lattices Triclinic lattices Crystal structure Crystal symmetry
- Keyword (es)
- Hierro carburo Cristal monoclínico Diagrama difracción Diagrama polvo Método Rietveld Propiedad simetría
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60A Structure of solids and liquids; crystallography / 001B60A12 Neutron diffraction and scattering / 001B60A12L Single-crystal and powder diffraction
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60A Structure of solids and liquids; crystallography / 001B60A50 Crystalline state (including molecular motions in solids) / 001B60A50A Theory of crystal structure, crystal symmetry; calculations and modeling
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60A Structure of solids and liquids; crystallography / 001B60A66 Structure of specific crystalline solids / 001B60A66F Inorganic compounds
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B70 Condensed matter: electronic structure, electrical, magnetic, and optical properties / 001B70A Electron states / 001B70A15 Methods of electronic structure calculations
- Discipline
- Physics of condensed state : electronic structure, electrical, magnetic and optical properties Physics of condensed state : structure, mechanical and thermal properties
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 25756153
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1524/zkri.2012.1490 
https://dx.doi.org/10.1524/zkri.2012.1490
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