First-principles investigation of high pressure effect on structure, mechanical and electronic properties of Mo2ScAlC2

Abstract In this work, high pressure effect on the structure, mechanical and electronic properties of Mo2ScAlC2 has been investigated with first-principles method. Results show that Mo2ScAlC2 is much more compressible along a axis than along c axis. Besides, mechanical properties are explored. Elastic constants and moduli creep up with the increasing pressure. Especially, the sharp increment of C33 also predicts a strong resistance to the compression strain along c axis. With the increasing of pressure, Mo2ScAlC2 change from brittle to ductile. Furthermore, the electronic analysis indicates that Mo2ScAlC2 is predicted to be metallic and the metallicity of Mo2ScAlC2 reduces gradually with the increase of pressure. Finally, the deformation charge density distribution indicates that Sc-atom provides more electrons to C-atom obtains with increasing pressure.