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Thermodynamic, Mechanical and Electronic Structure Properties of Wollastonite with Different Crystal Forms

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DOI: 10.23977/jmpd.2021.050116 | Downloads: 3 | Views: 200

Author(s)

Haiqi Li 1

Affiliation(s)

1 Nanjing University of Technology, Nanjing, Jiangsu 211816, China

Corresponding Author

Haiqi Li

ABSTRACT

This paper uses the first principle calculation method based on density functional theory to analyze the mechanical and thermodynamic properties of β-CaSiO3 and α-CaSiO3 under different isostatic pressures. Based on the plane-wave pseudopotential method and the proton balance equation (PBE) in the generalized gradient approximation (GGA), the elastic constants, flexibility constants, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio of two calcium silicate crystals under different pressures are calculated by using the exchange correlation function to judge the mechanical properties of calcium silicate, such as ductility, brittleness, hardness and plasticity. The results show that the Young’s modulus and rigidity are the largest under the pressure of 6Gpa and when the pressure is 10Gpa, the Poisson’s ratio is the largest, indicating that its plasticity is the best.

KEYWORDS

First principle, Calcium silicate, Mechanical properties

CITE THIS PAPER

Haiqi Li. Thermodynamic, Mechanical and Electronic Structure Properties of Wollastonite with Different Crystal Forms. Journal of Materials, Processing and Design (2021) 5: 76-79. DOI: http://dx.doi.org/10.23977/jmpd.2021.050116.

REFERENCES

[1] Chen Hongsun. Metal Elastic Anisotropy [M]. Beijing:Metallurgical Industry Press, 1996, 20- 80.
[2] Rahman M A , Rahaman M Z , Rahman M A . The structural, elastic, electronic and optical properties of MgCu under pressure: A first-principles study[J]. International Journal of Modern Physics B, 2016, 30(27):084101-.

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