Modelling the morphology of minerals by computer
| العنوان: | Modelling the morphology of minerals by computer |
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| المؤلفون: | A. L. Rohl, D. H. Gay |
| المصدر: | Mineralogical Magazine. 59:607-615 |
| بيانات النشر: | Mineralogical Society, 1995. |
| سنة النشر: | 1995 |
| مصطلحات موضوعية: | Surface (mathematics), Source code, Materials science, Morphology (linguistics), 010504 meteorology & atmospheric sciences, media_common.quotation_subject, Thermodynamics, Type (model theory), 010502 geochemistry & geophysics, 01 natural sciences, Crystal, Geochemistry and Petrology, Ab initio quantum chemistry methods, Relaxation (physics), Quartz, 0105 earth and related environmental sciences, media_common |
| الوصف: | A new computer code (MARVIN) has been developed for the simulation of surfaces and interfaces. The models and methodologies employed within the program are briefly discussed. One application of the code, calculating crystal morphologies, is explored using zircon, quartz and α-Al2O3 as examples. The new code enables the use of covalent type force fields and the effect of surface relaxation on the growth morphology to be calculated for the first time. It is found that relaxation does affect the attachment energy but not by a large enough amount to significantly change the growth morphology for the three examples discussed here. Finally, the calculated surface relaxation for the basal plane of α-Al2O3 is found to be in complete agreement with Hartree-Fock ab initio calculations, verifying that the potentials, which are derived from bulk properties, transfer well to this surface. |
| تدمد: | 1471-8022 0026-461X |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::4a2ea5f5e7d7b8a45fdb8af0dd7e432c https://doi.org/10.1180/minmag.1995.059.397.04 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi...........4a2ea5f5e7d7b8a45fdb8af0dd7e432c |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14718022 0026461X |
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