Back to Search
Start Over
Thermal properties of fcc titanium and aluminum thin films
- Source :
- Computational Materials Science. 155:55-62
- Publication Year :
- 2018
- Publisher :
- Elsevier BV, 2018.
-
Abstract
- The molecular dynamics method with many-body potential of interatomic interaction constructed in the embedded atom model is used to study the thermal characteristics of aluminum and metastable fcc titanium nanofilms with (0 0 1) and (1 1 0) surface orientation. It is shown that in Al films the linear coefficients of thermal expansion are positive in all the directions, except for the area close to the melting temperature. For fcc titanium the linear coefficients of thermal expansion in the film plane are negative in a wide temperature range. With increasing temperature, in Ti films the local vibrational densities of states of the surface atomic layers, polarized along the x , y , z axes, shift to the low-energy part of the spectrum only in those directions where a decrease in the lattice parameters is observed. The changes in the interface areas of Al films occurring with increase in temperature, lead to the growth of anharmonicity and a “softening” of the local vibration spectra near the critical temperature. It is shown that the negative coefficient of linear expansion is an indicator of the simulated system being in metastable state.
- Subjects :
- Materials science
General Computer Science
Film plane
General Physics and Astronomy
chemistry.chemical_element
02 engineering and technology
010402 general chemistry
01 natural sciences
Thermal expansion
Condensed Matter::Materials Science
Metastability
Physics::Atomic and Molecular Clusters
General Materials Science
Thin film
Embedded atom model
Condensed matter physics
Anharmonicity
General Chemistry
Atmospheric temperature range
021001 nanoscience & nanotechnology
0104 chemical sciences
Computational Mathematics
chemistry
Mechanics of Materials
0210 nano-technology
Titanium
Subjects
Details
- ISSN :
- 09270256
- Volume :
- 155
- Database :
- OpenAIRE
- Journal :
- Computational Materials Science
- Accession number :
- edsair.doi...........87fb3599047b680e7c57319ddf36cc88