2 papers
cond-mat.mtrl-sci2025
Revisiting the theory of crystal polarization: The downside of employing the periodic boundary conditions
Qiu-Shi Huang, Su-Huai Wei
Periodic boundary condition (PBC) is a standard approximation for calculating crystalline materials properties. However, a PBC crystal is not the same as the real macroscopic cryst…
cond-mat.mtrl-sci2025
Effect of Concentration Fluctuations on Material Properties of Disordered Alloys
Han-Pu Liang, Chuan-Nan Li, Xin-Ru Tang +4
Alloying compound AX with another compound BX is widely used to tune material properties. For disordered alloys, due to the lack of periodicity, it has been challenging to calculat…