For the first time detailed measurements of the DOS （density of states） for Ti3AIC2 and Ti3SiC2 are presented at temperatures between T = 10 and 100 K. For Ti3AIC2 a DFT （density functional theory） simulation of l...For the first time detailed measurements of the DOS （density of states） for Ti3AIC2 and Ti3SiC2 are presented at temperatures between T = 10 and 100 K. For Ti3AIC2 a DFT （density functional theory） simulation of lattice dynamics is compared to experimental data demonstrating a noticeable difference between the spectra especially below 40 meV. In the case of Ti3SiC2 the DFT model is augmented with MD （molecular dynamics） simulations resulting in the measured and simulated spectra resembling one another more closely but still having significant differences below 40 meV. Within the experimental spectra, there are features up to and including 20 meV which are unaccounted for by the simulation. Tracing individual atoms generated by the computer models suggests anharmonic motion of Si within the Ti3SiC2. The results presented could explain differences between calculated elastic moduli using DFT harmonic lattice dynamics simulations and results from recent experiments.展开更多
文摘For the first time detailed measurements of the DOS （density of states） for Ti3AIC2 and Ti3SiC2 are presented at temperatures between T = 10 and 100 K. For Ti3AIC2 a DFT （density functional theory） simulation of lattice dynamics is compared to experimental data demonstrating a noticeable difference between the spectra especially below 40 meV. In the case of Ti3SiC2 the DFT model is augmented with MD （molecular dynamics） simulations resulting in the measured and simulated spectra resembling one another more closely but still having significant differences below 40 meV. Within the experimental spectra, there are features up to and including 20 meV which are unaccounted for by the simulation. Tracing individual atoms generated by the computer models suggests anharmonic motion of Si within the Ti3SiC2. The results presented could explain differences between calculated elastic moduli using DFT harmonic lattice dynamics simulations and results from recent experiments.
