isaacs

Interactive Structure Analysis of Amorphous and Crystalline Systems

Interactive Structure Analysis of Amorphous and Crystalline Systems I.S.A.A.C.S. is a computer program dedicated to the study of the structural properties of 3D models of materials (liquid, glass, crystal) and isolated molecules generated using computer simulations. A wide number of calculations are available: * Radial Distribution Functions RDF (x-ray and neutron) o Neutrons and X-rays total RDFs o Partial RDFs o Bathia-Thornton RDFs [a] * Simulation of neutron and X-ray scattering Structure Factors o Total structure factors S(q) o Partial S(q): + Faber-Ziman [b] partial S(q) + Ashcroft-Langreth [c, d, e] partial S(q) + Bathia-Thornton [f] partial S(q) * Bond properties o Coordination numbers o Structural environments distribution o Bond lengths distribution for the first coordination sphere * Angles distribution o Bond angles distribution o Diehdral angles distribution * Ring statistics analysis o Choice on the chemical species used to initiate the search. o Possibilty to look only for ABAB rings. o Choice on the nature of the rings to look for: + All closed paths in the box + King's rings [g, h] + Guttman's rings [i] + Primitive rings [j, k, l]. + Strong rings [k]. * Spherical harmonics as local order parameter o Average for each chemical species o Average for a user-specified structural environment * Bond valence o Average for each chemical species o Average for a user-specified structural environment * Mean Square Displacement MSD o Atomic species MSD o Directional MSD (x, y, z, xy, xz, yz) o Drift of the center of mass a P. Salmon. J. Non-Cryst. Solids.., 353:2959-2974, (2007). b T. E. Faber and Ziman J. M. Phil. Mag., 11(109):153-173 (1965). c N. W. Ashcroft and D. C. Langreth. Phys. Rev., 156(3):685-692 (1967). d N. W. Ashcroft and D. C. Langreth. Phys. Rev., 159(3):500-510 (1967). e N. W. Ashcroft and D. C. Langreth. Phys. Rev., 166(3):934 (1968). f A. B. Bhatia and D. E. Thornton. Phys. Rev. B, 2(8):3004-3012 (1970). g S. V. King. Nature, 213:1112 (1967). h D. S. Franzblau. Phys. Rev. B, 44(10):4925-4930 (1991). i L. Guttman. J. Non-Cryst. Solids., 116:145-147 (1990). j K. Goetzke and H. J. Klein. J. Non-Cryst. Solids., 127:215-220 (1991). k X. Yuan and A. N. Cormack. Comp. Mat. Sci., 24:343-360 (2002). l F. Wooten. Acta Cryst. A, 58(4):346-351 (2002).