The Ti–Mn system revisited: experimental investigation and thermodynamic modelling

• DOI: 10.1039/c6cp04542a
• Publication Date: 2016-07-26T10:35:49Z
• Authors: A. U. Khan; P. Brož; M. Premović; J. Pavlů; J. Vřeštál; X. Yan; D. Maccio; A. Saccone; G. Giester; P. Rogl
• Keywords: 103006 Chemical physics; POWDER DIFFRACTION; TIMN2; ALLOYS; 105113 Crystallography; DIAGRAM; AUGMENTED-WAVE METHOD; 01 natural sciences; 104017 Physikalische Chemie; MANGANESE; 0104 chemical sciences; 105113 Kristallographie; ELECTRONIC-STRUCTURE; phase diagrams, thermodynamic modelling, Differential Thermal Analyses, X-ray powder diffraction, metallography, Electron Probe Micro Analysis,; 104017 Physical chemistry; 103006 Chemische Physik; ELEMENTS; HYDROGEN STORAGE PROPERTIES; PHASE-RELATIONSHIPS

Thermodynamic modelling of the Ti–Mn system based on new experimental data backed by DFT calculations and structure determination for TiMn3.