Thermodynamics of alkali feldspar solid solutions with varying Al-Si order: atomistic simulations using a neural network potential
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866929435696955392 |
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| author | Gorfer, Alexander Heuser, David Abart, Rainer Dellago, Christoph |
| author_facet | Gorfer, Alexander Heuser, David Abart, Rainer Dellago, Christoph |
| contents | The thermodynamic mixing properties of alkali feldspar solid solutions between the Na and K end members were computed through atomistic simulations using a neural network potential. We performed combined molecular dynamics and Monte Carlo simulations in the semi-grand canonical ensemble at 800 °C and considered three quenched disorder states in the Al-Si-O framework ranging from fully ordered to fully disordered. The excess Gibbs energy of mixing, excess enthalpy of mixing and excess entropy of mixing are in good agreement with literature data. In particular, the notion that increasing disorder in the Al-Si-O framework correlates with increasing ideality of Na-K mixing is successfully predicted. Finally, a recently proposed short range ordering of Na and K in the alkali sublattice is observed, which may be considered as a precursor to exsolution lamellae, a characteristic phenomenon in alkali feldspar of intermediate composition leading to perthite formation during cooling. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2407_17452 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Thermodynamics of alkali feldspar solid solutions with varying Al-Si order: atomistic simulations using a neural network potential Gorfer, Alexander Heuser, David Abart, Rainer Dellago, Christoph Materials Science Computational Physics Geophysics The thermodynamic mixing properties of alkali feldspar solid solutions between the Na and K end members were computed through atomistic simulations using a neural network potential. We performed combined molecular dynamics and Monte Carlo simulations in the semi-grand canonical ensemble at 800 °C and considered three quenched disorder states in the Al-Si-O framework ranging from fully ordered to fully disordered. The excess Gibbs energy of mixing, excess enthalpy of mixing and excess entropy of mixing are in good agreement with literature data. In particular, the notion that increasing disorder in the Al-Si-O framework correlates with increasing ideality of Na-K mixing is successfully predicted. Finally, a recently proposed short range ordering of Na and K in the alkali sublattice is observed, which may be considered as a precursor to exsolution lamellae, a characteristic phenomenon in alkali feldspar of intermediate composition leading to perthite formation during cooling. |
| title | Thermodynamics of alkali feldspar solid solutions with varying Al-Si order: atomistic simulations using a neural network potential |
| topic | Materials Science Computational Physics Geophysics |
| url | https://arxiv.org/abs/2407.17452 |