Phase transition of GeO2 crystal at high pressure: An ab initio molecular dynamics study

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International Journal of Chemistry and Technology
Volume:4 Issue:1
Phase transition of GeO2 crystal at high pressure: An ab initio molecular dynamics study

Phase transition of GeO2 crystal at high pressure: An ab initio molecular dynamics study

Pages : 90-96

View : 44 | Download : 5

Publication Date : 2020-06-30

Article Type : Research Paper

Abstract :The phase transition of GeO2 structure was studied under constant pressure by using ab initio calculation and the generalized gradient approximation insert ignore into journalissuearticles values(GGA);. A structural phase transition was observed at 30 GPa for the first time under the constant hydrostatic pressure, and P42/mnm structure was transformated into a CaCl2 insert ignore into journalissuearticles values(Pnnm); structure. This phase transition was also investigated using total energy, enthalpy, and the phase shift calculations. It was determined that the obtained transformation parameters and bulk modulus properties were compatible with the previous experimental and theoretical first principle calculations.
Keywords : High pressure, molecular dynamic, enthalpy

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