Local variational study of 2d lattice energies and application to Lennard-Jones type interactions

Laurent Bétermin (1)

1 Institut für Angewandte Mathematik [Heidelberg]

In this paper, we focus on finite Bravais lattice energies per point in two dimensions. We compute the first and second derivatives of these energies. We prove that the Hessian at the square and the triangular lattice are diagonal and we give simple sufficient conditions for the local minimality of these lattices. Furthermore, we apply our result to Lennard–Jones type interacting potentials that appear to be accurate in many physical and biological models. The goal of this investigation is to understand how the minimum of the Lennard–Jones lattice energy varies with respect to the density of the points. Considering the lattices of fixed area A, we find the maximal open set to which A must belong so that the triangular lattice is a minimizer (resp. a maximizer) among lattices of area A. Similarly, we find the maximal open set to which A must belong so that the square lattice is a minimizer (resp. a saddle point). Finally, we present a complete conjecture, based on numerical investigations and rigorous results among rhombic and rectangular lattices, for the minimality of the classical Lennard–Jones energy per point with respect to its area. In particular, we prove that the minimizer is a rectangular lattice if the area is sufficiently large.

Mots clés: Crystallization; Lennard-Jones potential; Lattice energy; Theta functions; Triangular lattice; Ground state; Interaction potentials; Interaction po- tentials; Local minimum; AMS Classification: Primary 82B20; Secondary 52C15; 35Q40 Keywords: Lattice energy

Domaines: Physique mathématique [math-ph]; Analyse classique [math.CA]; Théorie des nombres [math.NT]

Laurent Bétermin. Local variational study of 2d lattice energies and application to Lennard-Jones type interactions. 2018. ⟨hal-01400869v2⟩