Back to Search
Start Over
Theoretical study of structural characteristics, mechanical properties and electronic structure of metal (TM = V, Nb and Ta) silicides
- Source :
- Journal of Alloys and Compounds. 681:412-420
- Publication Year :
- 2016
- Publisher :
- Elsevier BV, 2016.
-
Abstract
- Using first-principles calculations, the crystal structure, mechanical property and electronic structure were investigated systematically for TM-Si (TM = V, Nb and Ta) systems. Pm 3 ¯ n-V3Si, I4/mcm-V5Si3 and P6222-VSi2 for V-Si system, I4/mcm-Nb5Si3, P6222-NbSi2 for Nb-Si system, and P42/n-Ta3Si, I4/mcm-Ta2Si, I4/mcm-Ta5Si3, P6222-TaSi2 for Ta-Si system, are identified as thermodynamically stable structures, well consistent with previous theoretical and experimental reports. Stable P4/mbm-Nb3Si2, P41212-Nb5Si4, Ibam-Nb6Si5, Pnma-NbSi and P4/mbm-Ta3Si2 are proposed to be more likely realized in experiment because their formation enthalpies are close to convex-hull. The general order of bulk modulus is found to be Ta-Si > Nb-Si > V-Si at each stoichiometry. P6222-TMSi2 in each system shows the better mechanical properties. Both covalent bonding between Si-Si and Si-TM in TMSi2 are responsible for the structural stability and good mechanical property. The present study may shed light on better understanding of the phase relations in these transition metal silicides.
- Subjects :
- 010302 applied physics
Bulk modulus
Materials science
Mechanical Engineering
Metals and Alloys
Thermodynamics
02 engineering and technology
Crystal structure
Electronic structure
021001 nanoscience & nanotechnology
01 natural sciences
Metal
Transition metal
Mechanics of Materials
Structural stability
Phase (matter)
visual_art
0103 physical sciences
Materials Chemistry
visual_art.visual_art_medium
0210 nano-technology
Stoichiometry
Subjects
Details
- ISSN :
- 09258388
- Volume :
- 681
- Database :
- OpenAIRE
- Journal :
- Journal of Alloys and Compounds
- Accession number :
- edsair.doi...........909c210e1c481e6b93cb898246354bd6