Phase transitions and mechanical stability of TiO2 polymorphs under high pressure
Phase transitions and mechanical stability of TiO2 polymorphs under high pressure
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DOI：
10.1016/j.jallcom.2015.01.085
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发表时间：
2015-05
影响因子：
6.2
通讯作者：
Qi-jun Liu;Z. Ran;Fu-sheng Liu;Zheng-tang Liu
中科院分区：
文献类型：
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作者：
Qi-jun Liu;Z. Ran;Fu-sheng Liu;Zheng-tang Liu
采用第一性原理计算方法研究了13种TiO 2多晶型物（萤石、黄铁矿、金红石、金红石、菱铁矿、镁橄榄石、板钛矿、斜方沸石、铌铁矿、斜方沸石、改性萤石、青铜、斜方沸石和六方Fe 2 P型相）在压力作用下的结构、相变、弹性性质和力学稳定性。得到了13种不同晶型TiO 2在零压和高压下的最佳结构参数和密度。利用修正的玻恩稳定性条件，对相变压力和稳定-不稳定转变压力进行了预测，特别是对后者进行了系统的讨论。
Structures, phase transitions, elastic properties and mechanical stability of thirteen TiO2polymorphs (fluorite, pyrite, rutile, anatase, hollandite, brookite, ramsdellite, columbite, cotunnite, modified fluorite, bronze, baddeleyite and hexagonal Fe2P-type phases) under pressure have been investigated using first-principles calculations. The optimal structural parameters and densities of thirteen TiO2polymorphs under zero or high pressure have been obtained and analyzed. The pressures of phase transitions and stability–instability transitions have been predicted, particularly the latter has been systematically discussed using the modified Born stability conditions.