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- W2359643759 abstract "Using the pseudo potential plane-wave method based on the first principles,combining the genera-lized gradient approximation(GGA) and PW91 algorithms,the structural and thermodynamic properties of the magnesite MgCO3 in the coal were calculated.Firstly,the structure of magnesite MgCO3 and enabled it to achieve the most stable state were optimized.The calculated results indicate the volume V0 and lattice parameter of the unit cell are 289.5320a.u.3,and a=b=4.7888,c=14.5785 respectively.Secondly,the entropy,heat capacity,enthalpy,Gibbs free energy of the magnesite MgCO3 by the phonon spectra state density are calculated.At last,the images according to the data are made and the curves into the function expression are fitted.So,the micro calculation provided the theoretical guidance about the coal ash slag-bonding problems." @default.
- W2359643759 created "2016-06-24" @default.
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- W2359643759 date "2011-01-01" @default.
- W2359643759 modified "2023-09-24" @default.
- W2359643759 title "Research of the Thermodynamic Properties on the Magnesite by First Principles" @default.
- W2359643759 hasPublicationYear "2011" @default.
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