Mechanical and electronic properties of CeO2 under uniaxial tensile loading: A DFT study

CeO 2 is a promising candidate for materials utilized in solid oxide fuel cells (SOFCs) due to its high ionic conductivity. The operating temperature of SOFCs results residual thermal stress the composing materials. In this work, we studied simultaneously mechanical and electronic behavior under different uniaxial tensile loading directions using density functional theory. shows strong anisotropic strain that it has highest ideal strength fracture along [100] direction. Meanwhile, also leads largest band gap reduction compared with other two directions. analysis mechanism direction from Young's modulus surface energy. on variation theoretical model previously developed by us suggest average bond length dielectric susceptibility when applied . Therefore, current study provides meaningful insight into properties stress, which vital application as SOFCs’