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

TL;DR

This paper introduces a computational method that simplifies the calculation of anisotropic thermal expansion in solids to a one-dimensional problem, enabling efficient analysis of orthorhombic systems.

Contribution

The paper presents a novel reduction technique for thermal expansion calculations, improving computational efficiency for orthorhombic lattice structures.

Findings

Effective one-dimensional model for thermal expansion

Comprehensive thermodynamic property calculations

Application to orthorhombic systems demonstrates accuracy

Abstract

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.