On the estimation of spatial averaging volume for determining stress using atomistic methods

Manfred H Ulz, Kranthi K Mandadapu, Panayiotis Papadopoulos
2012 Modelling and Simulation in Materials Science and Engineering  
The estimation of stress at a continuum point from the atomistic scale requires volume averaging over a region that contains this point. A hypothesis is put forth to obtain a lower bound for the size of this region based on an analogy to the Ising model. This hypothesis is tested on copper using two classical elasticity problems. Submitted to: Modelling Simulation Mater. Sci. Eng. N i,j,k=1,k =j =i K ijk s i s j s k − . . . . (3) Here, the magnetic field H i , the pair coupling J ij and the
more » ... e-spin coupling K ijk describe the interactions of spin i with the external field, with spin j and with the spins Volume averaging for stress calculations
doi:10.1088/0965-0393/21/1/015010 fatcat:wsvve45wsfbsjkrnd62lchquhe