利用晶体结构模板建立 E 级硼硅玻璃结构的分子动力学模型

IF 0.8 4区材料科学 Q4 MATERIALS SCIENCE, CERAMICS

Glass Physics and Chemistry Pub Date : 2023-12-27 DOI:10.1134/S1087659623600631

G. I. Makarov, T. M. Makarova

{"title":"利用晶体结构模板建立 E 级硼硅玻璃结构的分子动力学模型","authors":"G. I. Makarov, T. M. Makarova","doi":"10.1134/S1087659623600631","DOIUrl":null,"url":null,"abstract":"<p>A new method for molecular dynamics (MD) modeling of the glass structure using a crystal structural template is proposed. The template is based on the unit cell of the crystalline phase, whose composition is qualitatively similar to the modeled glass. Using this approach and multistage MD simulation, the model of the spatial structure of grade E borosilicate glass, reproducing its physicochemical characteristics, is obtained. The proposed method enables to model the glass structure using classical MD methods with greater productivity and stability.</p>","PeriodicalId":580,"journal":{"name":"Glass Physics and Chemistry","volume":"49 6","pages":"635 - 641"},"PeriodicalIF":0.8000,"publicationDate":"2023-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular Dynamics Modeling of the Grade E Borosilicate Glass Structure Using a Crystal Structural Template\",\"authors\":\"G. I. Makarov, T. M. Makarova\",\"doi\":\"10.1134/S1087659623600631\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>A new method for molecular dynamics (MD) modeling of the glass structure using a crystal structural template is proposed. The template is based on the unit cell of the crystalline phase, whose composition is qualitatively similar to the modeled glass. Using this approach and multistage MD simulation, the model of the spatial structure of grade E borosilicate glass, reproducing its physicochemical characteristics, is obtained. The proposed method enables to model the glass structure using classical MD methods with greater productivity and stability.</p>\",\"PeriodicalId\":580,\"journal\":{\"name\":\"Glass Physics and Chemistry\",\"volume\":\"49 6\",\"pages\":\"635 - 641\"},\"PeriodicalIF\":0.8000,\"publicationDate\":\"2023-12-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Glass Physics and Chemistry\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S1087659623600631\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MATERIALS SCIENCE, CERAMICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Glass Physics and Chemistry","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1134/S1087659623600631","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, CERAMICS","Score":null,"Total":0}

引用次数: 0

摘要

摘要本文提出了一种利用晶体结构模板进行玻璃结构分子动力学（MD）建模的新方法。该模板基于晶相的单胞，其组成与建模的玻璃质地相似。利用这种方法和多级 MD 仿真，获得了 E 级硼硅玻璃的空间结构模型，再现了其物理化学特性。所提出的方法能够使用经典 MD 方法建立玻璃结构模型，并具有更高的生产率和稳定性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Molecular Dynamics Modeling of the Grade E Borosilicate Glass Structure Using a Crystal Structural Template

查看原文本刊更多论文

Molecular Dynamics Modeling of the Grade E Borosilicate Glass Structure Using a Crystal Structural Template

A new method for molecular dynamics (MD) modeling of the glass structure using a crystal structural template is proposed. The template is based on the unit cell of the crystalline phase, whose composition is qualitatively similar to the modeled glass. Using this approach and multistage MD simulation, the model of the spatial structure of grade E borosilicate glass, reproducing its physicochemical characteristics, is obtained. The proposed method enables to model the glass structure using classical MD methods with greater productivity and stability.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Glass Physics and Chemistry 工程技术-材料科学：硅酸盐

CiteScore

1.20

自引率

14.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Glass Physics and Chemistry presents results of research on the inorganic and physical chemistry of glass, ceramics, nanoparticles, nanocomposites, and high-temperature oxides and coatings. The journal welcomes manuscripts from all countries in the English or Russian language.