Since the c-Si surrounding resides in an uncompressed state, the excess increase must be attributed to relaxation of strain with the strain resulting from either the compressed precipitate or the 3C-SiC/c-Si interface region.
This also explains the possibly identified slight increase of the c-Si lattice constant in the surrounding as mentioned earlier.
As the pressure is set to zero, the free energy is minimized with respect to the volume enabled by the Berendsen barostat algorithm.
Since the c-Si surrounding resides in an uncompressed state, the excess increase must be attributed to relaxation of strain with the strain resulting from either the compressed precipitate or the 3C-SiC/c-Si interface region.
This also explains the possibly identified slight increase of the c-Si lattice constant in the surrounding as mentioned earlier.
As the pressure is set to zero, the free energy is minimized with respect to the volume enabled by the Berendsen barostat algorithm.