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氧化锆同质异性体的力学性能第一原理研究
  • 期刊名称：稀有金属材料与工程
  • 时间：2011.6.6
  • 页码：582-585
  • 分类：O614.412[理学—无机化学;理学—化学]
  • 作者机构：[1]清华大学, [2]昆明理工大学稀贵及有色先进材料教育部重点实验室及云南省新材料制备与加工重点实验室
  • 相关基金：国家自然科学基金资助(50990302)
  • 相关项目：织构化低导热陶瓷材料及热传导机理研究
作者： 任小瑞|吴瑞芬|吴瑞芬|黄佐财|黄佐财|周荣|周荣|潘伟|潘伟|
关键词： 氧化锆, 能量, 力学性能, 第一原理
中文摘要：

采用第一原理计算立方(c)、四方(t)、单斜(m)结构的氧化锆同质异性体能量,对能量体积变化关系计算发现,在0K下m-ZrO2能量最低,并且单斜相保持到较大温度范围,而t-ZrO2和c-ZrO2则通过热膨胀、应力等体积转变方式而导致能量不同,从而引起结构转变。采用应力应变关系描述其弹性系数,通过Voigt-Reuss-Hill近似表征氧化锆同质异性体的力学性能,计算得到的结果与实验符合较好,研究表明单斜氧化锆的模量明显低于四方和立方结构,是由于其密度降低,导致原子堆垒不紧密和化学键变弱,造成力学性能下降。

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