Theoretical Investigations on the Structural, Electronic, Mechanical and Thermal properties of MP2O7

来源 :The 5th International Congress on Ceramics, ICC5(第五届国际陶瓷大会) | 被引量 : 0次 | 上传用户：qiaofei888

【摘要】

：

　　A systematical ab initio analysis on MP2O7(M =Ti,Hf)is presented in this work.Density functional theory(DFT)computations were performed for the electronic,m

【作者】

：

HuiminXiang;

【机构】

：

Aerospace research Insitute of Materials and Processing Technology,Beijing,China

【出处】

：

The 5th International Congress on Ceramics, ICC5(第五届国际陶瓷大会)

【发表日期】

：

2014年期

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　　A systematical ab initio analysis on MP2O7(M =Ti,Hf)is presented in this work.Density functional theory(DFT)computations were performed for the electronic,mechanical and thermal properties of MP2O7.Heterogeneous bonding nature of MP2O7 was revealed by examining the structural and electronic properties,M-O bonds were weaker than P-O bonds.

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Theoretical Investigations on the Structural, Electronic, Mechanical and Thermal properties of MP2O7

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