I've never used VASP but I used LAMMPS (molecular dynamic simulation) to determine tensile strength of materials. What I did was to apply a constant velocity at one end of my nanowires while the other end is fixed. Then, asking LAMMPS to calculated the stress. I let the simulation goes till the nanowire breaks. Then by plotting the strain (calculated based on the time step and the velocity of the free end) vs stress, I was figuring out the tensile strength.

Dear Mohammad Reza ,

Thanks for your suggestion, but i wanted to calculate the tensile strength for bulk materials.

Refer to the following depending upon your material:

-For concrete-

ACI Materials Journal,1996, 93(5), 409-415.

-For polymer & composite materials-

Composites Science and Technology Volume 56, Issue 10, 1996, Pages 1179-1190

-For Metals -

Acta Metallurgica et Materialia Volume 41, Issue 3, March 1993, Pages 871-878

-ceramics-

Journal of American Ceramic Society, Volume59, Issue7‐8 July 1976 Pages 324-327

- For Carbon materials-

Science  28 Jan 2000: Vol. 287, Issue 5453, pp. 637-640

Materials Science and Engineering: A Volume 334, Issues 1–2, 1 September 2002, Pages 173-178

Hello Mariya Rethinaraj

How to calculate tensile strength of an material ?

It is not possible to deduce the tensile strength of a material from its elastic properties such as bulk modulus, shear modulus , young's modulus and Poisson's ratio.

The tensile strenth of a material can only be determined by a laboratory test or if the material is well known from published data.

Thank you very much for all your suggestions on how to calculate tensile strength.

I agree that "it is not possible to deduce tensile strength directly from elastic properties". Also, I have gone through the references added by Harish Kumar. It is clear that, one can find the ideal (theoretical) tensile strength by uni-axial loading of the crystal under controlled strain.

Thanks again for sharing your thoughts on this topic .