TOEC

AcronymDefinition
TOECTaconic Outdoor Education Center (Cold Spring, NY)
TOECThird-Order Elastic Constant (physics)
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For Y[Ni.sub.2][B.sub.2]C with tetragonal structure, there are six independent SOECs and twelve independent TOECs. The number of applied strain tensors must be as large as the number of independent TOECs for solving the TOECs.
where the coefficients [[LAMBDA].sub.2] and [[LAMBDA].sub.3] are of SOECs and TOECs of the crystals, respectively.
Since high accuracy is needed to calculate the TOECs, the fc-point mesh size with 15x15x5 and cutoff energy with 550 eV are used to calculate the lattice and elastic constants.
Therefore, in the following, the calculations with GGA are used to obtain the SOECs and TOECs of Y[Ni.sub.2][B.sub.2]C.
The SOECs and TOECs. The strain-energies for Y[Ni.sub.2][B.sub.2]C, including the results of the first-principles calculations and the fitted polynomials, are shown in Figure 2.
It is found that our values of SOECs provide good agreement with the results obtained from the previous calculations and experiments, which provides guarantee for calculating the TOECs accurately.
It is helpful to describe the effective SOECs under different pressure using the SOECs and TOECs. The effective SOECs [C.sup.P.sub.ij] of a crystal can be obtained when subjected to pressure P.
The variation of the effective SOECs [C.sup.P.sub.ij] with pressure in the range of 0-5 GPa for Y[Ni.sub.2][B.sub.2]C on the basis of the calculated SOECs and TOECs is shown in Figure 4.