Computer modeling interpositioning cations and anions in multicomponent melts with high portion of anion component
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| RMS-DPI code: |
2007-1-25-0 |
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| Scientific session: |
Session 2. Methods of growth and research of crystals |
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| Author listing: |
Tsvetkov E.G., Davydov A.V. |
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| Principal author: |
Davydov Aleksey Vladimirovich |
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| Language: |
Russian |
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Abstract - Summary
(short description): | |
| A concept of integrated associative complexes(AC) is formalized – semiordered cation-anion groups in melts with a polycondensed anion component. Using the program ADF-2005 we optimized structural models of many elementary AC of melts (LiBO2, ÑàÂ2Î4, Na2Si2O5, BaPb3Si2O8 etc.) within their convergence in geometry and energy of formation, regularity of occupation of electron orbitals of complex-forming atoms. It is shown that to perform comparative estimation of integrated complexes, to establish the features of atomic interactions, and to satisfactorily interpret the radial distribution functions of melt electron density, one can use the quantum-chemical calculation of elementary structure models of these groupings. |
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| RMS-DPI code: |
2007-1-25-0 |
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Proceeedings volume
in the RMS catalogue: | Crystallogenesis and Mineralogy |
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| Pages: |
54-56 |
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File of proceedings
(PDF): |
257 K
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| Status: |
printed |
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| Recieved: |
07/05/2007 |
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| Accepted: |
16/05/2007 |
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| Published on-line: |
21/12/2007 |
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| Permanent address of publication: |
http://www.minsoc.ru/2007-1-25-0/ |
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| Contact author(s): |
Davydov, Aleksey Vladimirovich |
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