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Ab initio molecular dynamics to designing structural and dynamic properties in metallic glass-forming alloys
- Source :
- Computational Materials Science, Computational Materials Science, Elsevier, 2010, 49 (4), pp.S210-S213
- Publication Year :
- 2010
- Publisher :
- Elsevier BV, 2010.
-
Abstract
- An overview of a recent series of ab initio molecular dynamics (AIMD) simulations for the liquid, undercooled states of materials forming metallic glasses is presented. Here we use a combination of state-of-the-art computational techniques to resolve the atomic-level structure of such disordered systems. The dynamic properties, such as the self-diffusion coefficients and viscosity, are also studied as a function of temperature in the undercooled regime. By analyzing two model systems that involve different chemistry, i.e. Cu-Zr and Au-Si systems, we identify the local icosahedral ordering as a fundamental process underlying structural relaxation. Our findings have also strong implications for understanding the nature of the glass forming ability and properties of metallic glasses.
- Subjects :
- Materials science
Amorphous metal
General Computer Science
Icosahedral symmetry
Ab initio
General Physics and Astronomy
[CHIM.MATE]Chemical Sciences/Material chemistry
02 engineering and technology
General Chemistry
021001 nanoscience & nanotechnology
Condensed Matter::Disordered Systems and Neural Networks
01 natural sciences
Glass forming
Ab initio molecular dynamics
Computational Mathematics
Viscosity
Mechanics of Materials
Computational chemistry
Chemical physics
0103 physical sciences
Relaxation (physics)
General Materials Science
010306 general physics
0210 nano-technology
ComputingMilieux_MISCELLANEOUS
Subjects
Details
- ISSN :
- 09270256
- Volume :
- 49
- Database :
- OpenAIRE
- Journal :
- Computational Materials Science
- Accession number :
- edsair.doi.dedup.....f7ab519875c761393647a24c16636de8