Uncovering the Phase Transition of Berlinite (α-AlPO_(4)) under High Pressure:Insights from First-principles Calculations  

作　　者：LI Neng HU Hai GUO Fei TAO Haizheng 李能;HU Hai;郭飞;TAO Haizheng(State Key Laboratory of Optical Fiber and Cable Manufacture Technology(Yangtze Optical Fiber and Cable Joint Stock Limited Company),Wuhan 430073,China;State Key Laboratory of Silicate Materials for Architectures,Wuhan University of Technology,Wuhan 430070,China)

机构地区：[1]State Key Laboratory of Optical Fiber and Cable Manufacture Technology(Yangtze Optical Fiber and Cable Joint Stock Limited Company),Wuhan 430073,China [2]State Key Laboratory of Silicate Materials for Architectures,Wuhan University of Technology,Wuhan 430070,China

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2021年第2期248-254,共7页武汉理工大学学报（材料科学英文版）

基　　金：Funded by the Foundation of the State Key Laboratory of Optical Fiber and Cable Manufacture Technology(No.SKLD1602);the Fok Ying-Tong Education Foundation for Young Teachers in the Higher Education Institutions of China(No.161008);the Foundation of the State Key Laboratory of Refractors and Metallurgy(G201605);the Natural Science Fund for Distinguished Young Scholars of Hubei Province(No.2020CFA087);the Basic Research Program of Shenzhen(No.JCYJ20190809120015163);the Overseas Expertise Introduction Project(111 Project)for Discipline Innovation of China(No.B18038);the Research Board of the State Key Laboratory of Silicate Materials for Architectures。

摘　　要：We investigated the mechanism of crystalline-to-amorphous phase transition(CAPT)for amorphous berlinite(a-AlPO_(4))under high pressure using ab initio constant-pressure techniques.Our results show that the pressure to the change in phase transition takes place at around 20 GPa,which is inconsistent with the previous results of around 15 GPa.To confirm the feasibility of our model,the calculated X-ray powder diffraction for crystal berlinite is concordant with the standard PDF card.By assessing a full spectrum of properties including atomic structure,bonding characteristics,electron density of states and real-space pair distribution function at each pressure,we reveal the details of phase transition.Importantly,all the information from our present results elucidates that Al-O bonds play an irreplaceable role during the process of phase transition to uncover the structural and electronic properties of berlinite.Overall,our work substantiates that it is essential to utilize a wide range of changes in order to provide a comprehensive understanding on the nature of the CAPT in other inorganic oxides.

关 键 词：ALUMINOPHOSPHATE atomic and electronic structures phase transition ab initio calculation 

分 类 号：O76[理学—晶体学]