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  5. Structural and electronic properties in phase transition process of berlinite under high pressure:Fi

Structural and electronic properties in phase transition process of berlinite under high pressure:Fi

来源 :The 24th International Conference on Glass( ICG Congress 201 | 被引量 : 0次 | 上传用户：ysabby2008
【摘 要】
：
We have investigated the mechanism of crystalline to amorphous phase transition (CAPT)for berlinite (α-AlPO4) under high pressure using ab initio constant-pressure technique.And our results show that
【作 者】
：
Hai Hu Neng Li Xiujian Zhao Haizheng Tao 
【机 构】
：
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology,122 Luo
【出 处】
：
The 24th International Conference on Glass( ICG Congress 201
【发表日期】
：
2016年11期
【关键词】
：
first-principle calculations phase transition atomic structure 
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We have investigated the mechanism of crystalline to amorphous phase transition (CAPT)for berlinite (α-AlPO4) under high pressure using ab initio constant-pressure technique.And our results show that the pressure to the change is about 20 GPa in our model, which is different with the previous experimental results about 15 GPa.The calculated X-ray powder diffraction for berlinite is compared with the standard PDF cards to confirm the feasibility of our model.
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