8.4.4. Calculate elastic constants

Elastic constants characterize the stiffness of a material. The formal definition is provided by the linear relation that holds between the stress and strain tensors in the limit of infinitesimal deformation. In tensor notation, this is expressed as s_ij = C_ijkl * e_kl, where the repeated indices imply summation. s_ij are the elements of the symmetric stress tensor. e_kl are the elements of the symmetric strain tensor. C_ijkl are the elements of the fourth rank tensor of elastic constants. In three dimensions, this tensor has 3^4=81 elements. Using Voigt notation, the tensor can be written as a 6x6 matrix, where C_ij is now the derivative of s_i w.r.t. e_j. Because s_i is itself a derivative w.r.t. e_i, it follows that C_ij is also symmetric, with at most 7*6/2 = 21 distinct elements.

At zero temperature, it is easy to estimate these derivatives by deforming the simulation box in one of the six directions using the change_box command and measuring the change in the stress tensor. A general-purpose script that does this is given in the examples/elastic directory described on the Examples doc page.

Calculating elastic constants at finite temperature is more challenging, because it is necessary to run a simulation that performs time averages of differential properties. One way to do this is to measure the change in average stress tensor in an NVT simulations when the cell volume undergoes a finite deformation. In order to balance the systematic and statistical errors in this method, the magnitude of the deformation must be chosen judiciously, and care must be taken to fully equilibrate the deformed cell before sampling the stress tensor. Another approach is to sample the triclinic cell fluctuations that occur in an NPT simulation. This method can also be slow to converge and requires careful post-processing (Shinoda)

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(Shinoda) Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).