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  • 主管单位:
  • 上海市教育委员会
  • 主办单位:
  • 上海理工大学
  • 主  编:
  • 庄松林
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  • 国际标准刊号:
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  • 国内统一刊号:
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  • 邮发代号:
  • 4-401
  • 单  价:
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王炳佳,刘廷禹,姚君涛.基于第一性原理研究三氧化二钇本征点缺陷的热动力学性质[J].上海理工大学学报,2020,42(2):115-121.
基于第一性原理研究三氧化二钇本征点缺陷的热动力学性质
Analysis thermodynamic properties of intrinsic point defects in Y2O3 crystal based on the First-Principle
投稿时间:2019-02-17  
DOI:10.13255/j.cnki.jusst.20190217002
中文关键词:  Y2O3  密度泛函理论  点缺陷  热动力学
英文关键词:Y2O3  density functional theory  point defects  thermodynamics
基金项目:
作者单位E-mail
王炳佳 上海理工大学 理学院, 上海 200093  
刘廷禹 上海理工大学 理学院, 上海 200093 liutyyxj@163.com 
姚君涛 上海理工大学 理学院, 上海 200093  
摘要点击次数: 79
全文下载次数: 100
中文摘要:
      通过第一性原理计算软件VASP和晶格动力学软件GULP对氧化钇晶体中的晶格常数、振动熵、热力学跃迁能级和本征点缺陷形成能进行模拟计算,在考虑晶格振动熵贡献的情况下,得到空位、填隙以及反位的缺陷形成能与温度和氧偏压之间的变化关系。计算结果表明,当压强一定时,随着温度的不断升高,价带顶附近最稳定的缺陷为${\rm{Y}}_{\rm{i}}^{ {\text{·\!\!\!·\!\!\!·}} }$,导带底附近最稳定的缺陷由${\rm{V}}_{\rm{Y}}^{'''}$过渡到${\rm{O}}_{\rm{i}}^{''}$。计算结果还表明,可利用改变温度和控制氧偏压来调节氧空位的类型和浓度。给出了点缺陷随环境条件变化的二维、三维分布图,可为晶体生长和退火环境的选取提供理论依据。
英文摘要:
      The lattice constant, vibration entropy, thermodynamic transition energy level and intrinsic point defect formation energy in Y2O3 crystal were studied by computer simulations with VASP and GULP softwares. Considering the contribution of lattice vibration entropy, the formation energy of defects in the form of vacancies, interstitial and antisite with the changes in temperature and oxygen partial pressure was investigated. The results show that with the increase of temperature and oxygen partial pressure, the most stable defects near the top of the valence band is ${\rm{Y}}_{\rm{i}}^{ {\text{·\!\!\!·\!\!\!·}}}$, and the most stable defect near the bottom of the conduction band changes from ${\rm{V}}_{\rm{Y}}^{'''}$ to ${\rm{O}}_{\rm{i}}^{''}$. The calculations also prove that the type and concentration of oxygen vacancies can be adjusted by varying the temperature and controlling the oxygen partial pressure. In addition, the point defects distribution varying with environmental conditions was clearly presented by using two and three dimensional diagrams, which provides the theoretical basis for crystal growth and annealing environment selection.
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