Mechanical stabilities and nonlinear properties of monolayer GALLIUM SULFIDE (cas 12024-10-1) under tension

Add time:08/02/2019    Source:sciencedirect.com

The mechanical stabilities and nonlinear properties of monolayer GALLIUM SULFIDE (cas 12024-10-1) (GaS) under tension are investigated using density functional theory (DFT). The ultimate stresses and ultimate strains, and the structure evolutions of monolayer GaS under armchair, zigzag, and equiaxial tensions are predicted. A thermodynamically rigorous continuum description of nonlinear elastic response is given by expanding the elastic strain energy density in a Taylor series in Lagrangian strain truncated after the fifth order term. Fourteen nonzero independent elastic constants are determined by least-square fit to the DFT calculations. Pressure dependent elastic constants (Cij(P)) and pressure derivatives of Cij(P) (Cij′) are also calculated. Calculated values of ultimate stresses and strains, and the in-plain Young’s modulus are all positive. It proves that monolayer GaS is mechanically stable.

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