Related Experiment Video
Updated: Oct 16, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Disorder perturbation expansion for athermal crystals
Pappu Acharya1, Debankur Das1, Kabir Ramola1
1Centre for Interdisciplinary Sciences, Tata Institute of Fundamental Research, Hyderabad 500107, India.
Abstract:
We introduce a perturbation expansion for athermal systems that allows an exact determination of displacement fields away from the crystalline state as a response to disorder. We show that the displacement fields in energy-minimized configurations of particles interacting through central potentials with microscopic disorder can be obtained as a series expansion in the strength of the disorder. We introduce a hierarchy of force-balance equations that allows an order-by-order determination of the displacement fields, with the solutions at lower orders providing sources for the higher-order solutions. This allows the simultaneous force-balance equations to be solved, within a hierarchical perturbation expansion to arbitrary accuracy. We present exact results for an isotropic defect introduced into the crystalline ground state at linear order and second order in our expansion. We show that the displacement fields produced by the defect display interesting self-similar properties at every order. We derive a |δr|∼1/r and |δf|∼1/r^{2} decay for the displacement fields and excess interparticle forces at large distances r away from the defect. Finally, we derive nonlinear corrections introduced by the interactions between defects at second order in our expansion. We verify our exact results with displacement fields obtained from energy-minimized configurations of soft disks.
Related Concept Videos
X-ray Crystallography
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
Crystal Growth: Principles of Crystallization
Initiating crystallization involves manipulating the concentration of the solute and the temperature of the solution. Since crystal growth occurs when the ratio of concentration and solubility of the solute in the solvent...
Thermal Expansion
Recrystallization: Solid–Solution Equilibria
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

