Challenges in modeling mixed ionic-covalent glass formers
Challenges in modeling mixed ionic-covalent glass formers
复制标题
模拟混合离子-共价玻璃形成体的挑战
DOI：
10.1007/978-3-319-15675-0_4
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
J. Kieffer
中科院分区：
文献类型：
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作者：
Liping Huang;J. Kieffer
典型的玻璃成形剂如SiO_2、GeO_2和B_2 O_3，由于离子-共价键的混合和高极化氧离子的存在，给原子能级模拟带来了特殊的挑战。尽管在过去的几十年里，在开发这类体系的势能模型方面取得了重大进展，主要是基于成对势能，无论是否考虑三体或多体效应，但在开发可靠、有效和可转移的离子-共价玻璃成型器的势能模型方面仍有很大的发展空间。
Archetypical glass formers such as SiO\(_{2}\), GeO\(_{2}\) and B\(_{2}\)O\(_{3}\) pose an especial challenge for atomistic level modeling due to the mixed ionic-covalent bonding and the highly polarizable oxygen ion. Though significant improvements have been made in the past few decades in developing potential models for such systems, mostly based on pair-wise potentials, with or without taking into account of three-body or many-body effects, there is still much room for further advancement in the development of reliable, effective, and transferable potential models for mixed ionic-covalent glass formers.