之字形碳化硅纳米带的分子动力学模拟

Communications in Physics Pub Date : 2021-09-30 DOI:10.15625/0868-3166/15874

H. Nguyen

{"title":"之字形碳化硅纳米带的分子动力学模拟","authors":"H. Nguyen","doi":"10.15625/0868-3166/15874","DOIUrl":null,"url":null,"abstract":"The heating process of zigzag silicon carbide nanoribbon (SiCNR) is studied via molecular dynamics (MD) simulation. The initial model contained 10000 atoms is heating from 50K to 6000K to study the structural evolution of zigzag SiCNR. The melting point is defined at 4010K, the phase transition from solid to liquid exhibits the first-order type. The mechanism of structural evolution upon heating is studied based on the radiral distribution functions, coordination number, ring distributions, and angle distributions.","PeriodicalId":10571,"journal":{"name":"Communications in Physics","volume":"62 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2021-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular Dynamic Simulation of Zigzag Silicon Carbide Nanoribbon\",\"authors\":\"H. Nguyen\",\"doi\":\"10.15625/0868-3166/15874\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The heating process of zigzag silicon carbide nanoribbon (SiCNR) is studied via molecular dynamics (MD) simulation. The initial model contained 10000 atoms is heating from 50K to 6000K to study the structural evolution of zigzag SiCNR. The melting point is defined at 4010K, the phase transition from solid to liquid exhibits the first-order type. The mechanism of structural evolution upon heating is studied based on the radiral distribution functions, coordination number, ring distributions, and angle distributions.\",\"PeriodicalId\":10571,\"journal\":{\"name\":\"Communications in Physics\",\"volume\":\"62 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-09-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Communications in Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.15625/0868-3166/15874\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Communications in Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.15625/0868-3166/15874","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 0

摘要

采用分子动力学模拟方法研究了之字形碳化硅纳米带的加热过程。将包含10000个原子的初始模型从50K加热到6000K，研究之字形SiCNR的结构演变。熔点确定为4010K，从固体到液体的相变为一级相变。基于径向分布函数、配位数、环分布和角度分布，研究了加热后结构演化的机理。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

Molecular Dynamic Simulation of Zigzag Silicon Carbide Nanoribbon

The heating process of zigzag silicon carbide nanoribbon (SiCNR) is studied via molecular dynamics (MD) simulation. The initial model contained 10000 atoms is heating from 50K to 6000K to study the structural evolution of zigzag SiCNR. The melting point is defined at 4010K, the phase transition from solid to liquid exhibits the first-order type. The mechanism of structural evolution upon heating is studied based on the radiral distribution functions, coordination number, ring distributions, and angle distributions.

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

Communications in Physics

自引率

0.00%

发文量