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Anisotropic surface stresses of a solid/fluid interface: Molecular dynamics calculations for the copper/methane interface
- Source :
- Journal of Chemical Physics, Journal of Chemical Physics, 2019, 151 (24), pp.244703. ⟨10.1063/1.5129331⟩, Journal of Chemical Physics, American Institute of Physics, 2019, 151 (24), pp.244703. ⟨10.1063/1.5129331⟩
- Publication Year :
- 2019
- Publisher :
- AIP Publishing, 2019.
-
Abstract
- The full tensorial surface stress of an interface between a face-centered cubic crystal (copper) and an isotropic liquid (methane) is computed for two crystal orientations {100} and {110} using molecular dynamics simulations. The bulk crystal orientation {100} is symmetric, whereas the {110} orientation is not. Finite size effects, which can be important in the case of an interface between an isotropic solid and a liquid, are studied in detail for the two crystal orientations. We first show that the symmetry of the surface stress tensor is that of the bulk crystal orientation. In the case of the asymmetric crystal orientation {110}, the relative difference between the components of the surface stress is substantial (∼50%). Finally, we show that finite size effects persist to much larger sizes in the case of the {100} orientation compared to the case of the {110} interface, for instance, through an artificial breakdown of the symmetry of the surface stress tensor.
- Subjects :
- Materials science
[PHYS.NUCL]Physics [physics]/Nuclear Theory [nucl-th]
010304 chemical physics
Condensed matter physics
Surface stress
Isotropy
General Physics and Astronomy
[PHYS.NEXP]Physics [physics]/Nuclear Experiment [nucl-ex]
Cubic crystal system
010402 general chemistry
01 natural sciences
0104 chemical sciences
Orientation (vector space)
Crystal
0103 physical sciences
Isotropic solid
Tensor
Physical and Theoretical Chemistry
Anisotropy
ComputingMilieux_MISCELLANEOUS
Subjects
Details
- ISSN :
- 10897690 and 00219606
- Volume :
- 151
- Database :
- OpenAIRE
- Journal :
- The Journal of Chemical Physics
- Accession number :
- edsair.doi.dedup.....76857e53cda20657486db1fbebd0cf3c
- Full Text :
- https://doi.org/10.1063/1.5129331