Accuracy of computation of crystalline defects at finite temperature
  The present paper aims at developing a theory of computation of crystalline defects at finite temperature. In a one-dimensional setting we introduce Gibbs distributions corresponding to such defects and rigorously establish their asymptotic expansion. We then give an example of using such asymptotic expansion to compare the accuracy of computations using the free boundary conditions and using an atomistic-to-continuum coupling method. 
Alexander V. Shapeev, Mitchell Luskin
math.NA cond-mat.mtrl-sci cond-mat.stat-mech