Data for: Pressure-induced amorphization in boron carbide: A thermodynamics-based theory using combined DFT and MD analyses

Here, two sets of data have been included to demonstrate computational prediction of Raman spectrum for amorphized boron carbide. The first set pertains to DFT simulations using the ABINIT software, while the second is for MD simulations using LAMMPS. According to the new theory presented in this paper, pressure-induced amorphization is concomitant with high temperatures and results in local melting of the material. Such molten regions lose their original crystalline structure, and that loss in structural integrity sustains even on cooling. MD studies were utilized to present this phenomenon and the relevant data is included. The theory also provides a new rationale for Raman spectra of amorphized boron carbide, wherein, amorphization causes local volume increase and causes compression in the surrounding crystalline matrix. The new amorphization peaks arise from compressed crystalline material; crystalline peaks migrate (shift) and give rise to the new spectrum. DFT simulations were conducted to estimate such migrations on application of different levels of pressure. The included DFT data can be used to visualize predictions of DFT-evaluated Raman peaks at different compressive pressures along with included experimental data of pristine and amorphous Raman spectra for boron carbide.