Dynamic breaking of axial symmetry of acoustic waves in crystals as the origin of nonlinear elasticity and chaos: Analytical model and MD simulations
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866915700515274752 |
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| author | Kozioł, Zbigniew |
| author_facet | Kozioł, Zbigniew |
| contents | A Chain of Springs and Masses (CSM) model is used in the interpretation of molecular dynamics (MD) simulations of movement of atoms in orientated FCC crystals. A force of dynamic origin is found that is perpendicular to the direction of the external shear pressure. It is proportional to the square of the applied pressure; It causes breaking of axial symmetry for propagation of transverse acoustic waves. It leads to a non-linear elastic response of crystals and to chaotic patterns in the motion of atoms. We provide an analytical derivation of an effective atomistic 3D potential for interaction between crystallographic layers. The potential is found to possess a component that has an anharmonic threefold axial symmetry around one direction. It reduces to the H{é}non-Heinen potential in a 2D cross-section, leading to mathematically rich, complex dynamic features. Results of simulation predict displacements of atoms that are inconsistent with the static theory of elasticity that may have been overlooked in experiments. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_04175 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Dynamic breaking of axial symmetry of acoustic waves in crystals as the origin of nonlinear elasticity and chaos: Analytical model and MD simulations Kozioł, Zbigniew Materials Science A Chain of Springs and Masses (CSM) model is used in the interpretation of molecular dynamics (MD) simulations of movement of atoms in orientated FCC crystals. A force of dynamic origin is found that is perpendicular to the direction of the external shear pressure. It is proportional to the square of the applied pressure; It causes breaking of axial symmetry for propagation of transverse acoustic waves. It leads to a non-linear elastic response of crystals and to chaotic patterns in the motion of atoms. We provide an analytical derivation of an effective atomistic 3D potential for interaction between crystallographic layers. The potential is found to possess a component that has an anharmonic threefold axial symmetry around one direction. It reduces to the H{é}non-Heinen potential in a 2D cross-section, leading to mathematically rich, complex dynamic features. Results of simulation predict displacements of atoms that are inconsistent with the static theory of elasticity that may have been overlooked in experiments. |
| title | Dynamic breaking of axial symmetry of acoustic waves in crystals as the origin of nonlinear elasticity and chaos: Analytical model and MD simulations |
| topic | Materials Science |
| url | https://arxiv.org/abs/2510.04175 |