A One-Dimensional Reduction Method for Calculating Thermal Expansion in Solids: Application to Orthorhombic Systems

Anisotropic thermal expansion plays a critical role in the performance and reliability of functional materials, yet its theoretical description remains limited. Here, a computational framework that reduces the calculation of thermal expansion in solids to an effective one-dimensional problem is presented and applied to orthorhombic lattice. Using this method, a comprehensive set of thermodynamic and mechanical properties is determined.