Computer modelling of B2O3. I. New interatomic potentials, crystalline phases and predicted polymorphs
Computer modelling of B2O3. I. New interatomic potentials, crystalline phases and predicted polymorphs
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B2O3 的计算机建模。
DOI：
10.1088/0953-8984/7/46/003
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发表时间：
1995
期刊：
影响因子：
--
通讯作者：
Yokohama
中科院分区：
文献类型：
--
作者：
Akira Takadatt;R. A. Catlowt;G. D. Prices;Co. Ltd;Hazawa.cho;Yokohama
原子模拟技术应用于晶体B2O3的研究。通过拟合从周期性边界条件和分子计算得出的初始能量表面来得出新的原子间电位，我们添加了观察到的晶体结构产生的约束。这些拟合程序使用了基于线性编程（LP）方法的新方法。我们发现，最好的潜力具有取决于协调数的术语。我们的潜力能够再现B2O3两种多晶型物的晶体结构。此外，我们预测具有高耐硼醇环含量的新多晶型物的稳定性，这可能与玻璃相结构有关。
Atomistic simulation techniques are applied to the study of crystalline B2O3. New interatomic potentials are derived by fitting to ab initio energy surfaces derived from both periodic boundary conditions and molecular calculations, to which we add the restraints produced by the observed crystal structures. A novel approach based on linear programming (LP) methodology is used in these fitting procedures. We find that the best potentials have terms which are coordination number dependent. Our potentials are able to reproduce the crystal structures of both polymorphs of B2O3. Moreover, we predict the stability of new polymorphs with high boroxol ring contents which may be related to the structures of vitreous phases.