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Thermodynamic Approach in the Structure Analysis of Crystals
Author(s) -
SEMENOVSKAYA S.,
KHACHATURYAN K.,
KHACHATURYAN A.
Publication year - 1985
Publication title -
annals of the new york academy of sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.712
H-Index - 248
eISSN - 1749-6632
pISSN - 0077-8923
DOI - 10.1111/j.1749-6632.1985.tb30029.x
Subject(s) - citation , library science , annals , emigration , computer science , history , political science , classics , law
In a pre~,ious paper [Khachaturyan, Semenovskaya & Vainshtein (1979). Soy. Phys. Crystallogr. 24, 519524], the thermodynamic formulation of the procedure of crystal structure determination from the intensity array of X-ray reflections was proposed. This approach requires the introduction of analogues of such thermodynamic functions as the free energy, entropy, temperature and so on, and it is reduced to the solution of the specific 'kinetic equation'. It was shown that the equilibrium state of the system is described by the distribution of the scattering substance density which at low temperature corresponds to the true structure of the crystal. The problem of crystal structure determination is thus reduced to determination of the equilibrium distribution of the scattering substance. The (3nsager equation formalism was applied to derive 'kinetic equations' describing the relaxation of the system to its equilibrium state. The test of the proposed procedure exemplified by the solution of the 'kinetic equation' to determine the crystal structure of L-proline, CsHgNO2, with 32 atoms per unit cell is considered.