Phonon calculation refers to the computational determination of lattice vibrations and lattice dynamics in a material. Phonons are quantized lattice vibrations that are important for understanding the thermal and mechanical properties of materials. The CASTEP tool in Materials Studio is a simulation software that can be used to calculate phonons in materials and perform lattice dynamics analysis. The software employs density functional theory (DFT) to calculate the phonon spectra of a material, which provides information about its thermal properties such as thermal conductivity and specific heat. The CASTEP tool is a powerful tool for studying the lattice dynamics of materials and provides critical information for understanding the behavior of materials at the microscopic level. The results of phonon calculations using CASTEP in Materials Studio can be used in materials design and engineering, condensed matter physics, and other materials science applications.
Category
ЁЯУЪ
Learning