Force fields for silicas and aluminophosphates based on ab initio calculations

Force fields for silicas and aluminophosphates based on ab initio calculations

01/01/1990 | Beest, van, B. W. H., Kramer, G. J., & Santen, van, R. A.
The paper by B. W. H. van Beest, G. J. Kramer, and R. A. van Santen presents a method for developing accurate interatomic force fields for silicas and aluminophosphates based on ab initio calculations. The authors emphasize that the force field cannot be determined solely from cluster data; incorporating bulk-system information is essential. They derive a force field that combines microscopic (ab initio) and macroscopic (experimental) data, ensuring accuracy and transferability to other polymorphs. The force field is described using a Buckingham form, including a Coulomb term and a covalent (short-range) contribution. The parameters are fitted to both ab initio data and bulk properties, such as elastic constants and unit-cell dimensions. The method is applied to α-quartz and other SiO2 polymorphs, showing improved accuracy compared to existing force fields. Additionally, the approach is extended to AlPO4 compounds, demonstrating its broad applicability. The results highlight the importance of combining microscopic and macroscopic data in force-field development to achieve high accuracy and portability.The paper by B. W. H. van Beest, G. J. Kramer, and R. A. van Santen presents a method for developing accurate interatomic force fields for silicas and aluminophosphates based on ab initio calculations. The authors emphasize that the force field cannot be determined solely from cluster data; incorporating bulk-system information is essential. They derive a force field that combines microscopic (ab initio) and macroscopic (experimental) data, ensuring accuracy and transferability to other polymorphs. The force field is described using a Buckingham form, including a Coulomb term and a covalent (short-range) contribution. The parameters are fitted to both ab initio data and bulk properties, such as elastic constants and unit-cell dimensions. The method is applied to α-quartz and other SiO2 polymorphs, showing improved accuracy compared to existing force fields. Additionally, the approach is extended to AlPO4 compounds, demonstrating its broad applicability. The results highlight the importance of combining microscopic and macroscopic data in force-field development to achieve high accuracy and portability.
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Understanding Force fields for silicas and aluminophosphates based on ab initio calculations.