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Structure and thermal expansion of coordination shells in solid and liquid Invar alloys by molecular dynamics study
- Source :
- Journal of Applied Physics. 127:034301
- Publication Year :
- 2020
- Publisher :
- AIP Publishing, 2020.
-
Abstract
- Classical molecular dynamics simulations have been performed to study the atomic structures and thermal expansion of coordination shells in solid and liquid Invar alloys. Analysis of atomic structures reveals that there is an attraction between Fe-Ni nearest pairs, and that structural order still exists in the liquid Invar alloy. Fe—Ni bonds are found to have the smallest thermal expansion in the solid Invar alloy among three types of bonds, which plays an important role in the Invar effect. We also discover that the thermal expansion coefficient will gradually get close to the macroscopic level as the coordination shell number increases in Invar alloys. It is until the 5th coordination shell in the solid state and the 4th coordination shell in the liquid state that the thermal expansions of the coordination shells can reach the macroscale value. This study further promotes the understanding of the thermal expansions from the atomic scale.
- Subjects :
- 010302 applied physics
Materials science
Condensed matter physics
Shell (structure)
Structure (category theory)
General Physics and Astronomy
02 engineering and technology
engineering.material
021001 nanoscience & nanotechnology
01 natural sciences
Atomic units
Thermal expansion
Molecular dynamics
Liquid state
0103 physical sciences
Thermal
Physics::Atomic and Molecular Clusters
engineering
Computer Science::Symbolic Computation
0210 nano-technology
Invar
Subjects
Details
- ISSN :
- 10897550 and 00218979
- Volume :
- 127
- Database :
- OpenAIRE
- Journal :
- Journal of Applied Physics
- Accession number :
- edsair.doi...........ed949980bae93c49f37e467a8bfb2047