From the Variational Principle to the Legendre Transform: A Revisit of the Wulff Construction and Its Computational Realization

The equilibrium shape of a crystal is a fundamental problem in materials science and condensed matter physics. The Wulff construction, a cornerstone of crystal morphology prediction, is traditionally presented and utilized as a powerful geometric algorithm to derive equilibrium shapes from anisotropic surface energy γ(n). While its application across materials science is vast, the profound mathematical physics underpinning it, specifically its intrinsic identity as a manifestation of the Legendre transform, is often relegated to a passing remark. This work recenters the focus on this fundamental duality. We present a comprehensive, step-by-step derivation of the Wulff shape from the variational principle of surface energy minimization under a constant volume, employing the language of support functions and differential geometry. We then rigorously demonstrate that the equilibrium shape, defined by the support function h(n), and the surface energy density γ(n) are conjugate variables linked by a Legendre transformation; the Wulff shape W is precisely the zero-sublevel set of the dual function γ*(x)=supnx·n−γ(n). This perspective elevates the Wulff construction from a mere graphical tool to a canonical example of convex duality in thermodynamic systems, connecting it to deeper principles in convex analysis and statistical mechanics. To bridge theory and computation, we provide a robust computational algorithm implemented in pseudocode capable of generating Wulff shapes for two-dimensional (2D) crystals with arbitrary N-fold symmetry. Finally, we discuss the relevance and extensions of the classical theory in contemporary research, including non-equilibrium growth, nanoscale effects, and machine learning approaches.