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Published on: May 8, 2015
Synthetic diamond and wurtzite structures self-assemble with isotropic pair interactions
Mikael C Rechtsman1, Frank H Stillinger, Salvatore Torquato
1Department of Physics, Princeton University, Princeton, New Jersey, 08544, USA.
Summary
Scientists developed isotropic potentials to stabilize diamond and wurtzite crystal structures, challenging the need for directional covalent bonds. This discovery advances the science of self-assembly for materials like photonic crystals.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Open crystal structures like diamond and wurtzite are typically formed using directional covalent bonds.
- Conventional understanding suggests isotropic interactions are insufficient for stabilizing these low-coordination number lattices.
Purpose of the Study:
- To investigate the possibility of stabilizing tetrahedrally coordinated lattices using isotropic pair potentials.
- To challenge the established paradigm regarding the formation of open crystal structures.
Main Methods:
- Utilized inverse statistical-mechanical optimization techniques to derive interaction potentials.
- Employed classical molecular dynamics simulations to validate lattice stability.
- Analyzed lattice sums, phonon spectra, and defect energies.
Main Results:
- Discovered isotropic pair potentials with repulsive cores that successfully stabilize diamond and wurtzite structures.
- Demonstrated self-assembly of these open lattices via classical molecular dynamics simulations.
- Confirmed stability through lattice sums, phonon spectra, and positive-energy defect analysis.
Conclusions:
- Isotropic interactions can indeed stabilize open crystal structures, broadening the understanding of solid-state physics.
- This finding has significant implications for the fundamental science of self-assembly.
- The results are directly applicable to technological advancements, particularly in photonic crystal fabrication.
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