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Computer-Aided Design of Compounds with Crystal Structure of Melilites
Inorganic Materials: Applied Research Pub Date : 2020-08-07 , DOI: 10.1134/s2075113320040188
N. N. Kiselyova , V. A. Dudarev , V. V. Ryazanov , O. V. Sen’ko , A. A. Dokukin

Abstract

Compounds of compositions \({\text{A}}_{2}^{{ + 2}}{\text{B}}_{2}^{{ + 3}}\)С+4О7 and А+2\({\text{B}}_{{\text{2}}}^{{{\text{ + 2}}}}{\text{C}}_{2}^{{ + 4}}\)О7 that are not yet obtained (A and B are cations of different elements; C is Si or Ge) with a melilite-type crystal structure are predicted and their crystal lattice parameters are evaluated. Predicting is based only on data on the properties of elements and simple oxides. The mean accuracy of predicting is at least 85%. The calculations are performed using scikit-learn system programs and an information analytical system based on machine learning approaches.


中文翻译:

具有腈晶体结构的化合物的计算机辅助设计

摘要

组合物的化合物\({\文本{A}} _ {2} ^ {{+ 2}} {\文本{B}} _ {2} ^ {{+ 3}} \) С 4 О 7和А +2 \({\ text {B}} _ {{\ text {2}}} ^ {{{\ text {+ 2}}}} {\ text {C}} _​​ {2} ^ {{+ 4 }} \) О 7还未被获得(A和B是不同的元素的阳离子; C是具有黄长石型晶体结构被预测Si或Ge)以及它们的晶格参数进行评估。预测仅基于元素和简单氧化物性质的数据。预测的平均准确度至少为85%。使用scikit-learn系统程序和基于机器学习方法的信息分析系统执行计算。
更新日期:2020-08-07
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