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Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials.

Aulia Sukma Hutama^1,2, Chien-Pin Chou³, Yoshifumi Nishimura⁴

¹Department of Chemistry, Nagoya University, Nagoya 464-8601, Japan.

The Journal of Physical Chemistry. A

|March 1, 2021

Summary

This summary is machine-generated.

Density-functional tight-binding (DFTB) parameters were developed for zirconium bulk phases. Long-range potentials accurately predict structures, but short-range potentials better represent energy surfaces during relaxation.

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Area of Science:

Computational Materials Science
Condensed Matter Physics
Quantum Chemistry

Background:

Accurate simulation of bulk zirconium phases requires reliable interatomic potentials.
Density-functional theory (DFT) provides accurate but computationally expensive reference data.
Density-functional tight-binding (DFTB) offers a computationally efficient alternative for materials simulations.

Purpose of the Study:

To develop and validate Density-functional tight-binding (DFTB) parameters for zirconium (Zr) bulk phases.
To assess the performance of different repulsive potential formulations in DFTB simulations of Zr.
To compare DFTB predictions with Density-functional theory (DFT) results for structural and energetic properties.

Main Methods:

Electronic parameters for DFTB were derived using a band structure fitting strategy.
Two-center repulsive potentials were optimized using particle swarm optimization.
Birch-Murnaghan equations of state from DFT calculations for HCP, BCC, and ω-Zr phases served as objective functions.

Main Results:

Long-range repulsive DFTB potentials accurately reproduced equilibrium structures, relative energies, and bulk moduli when atomic coordinates were fixed.
These long-range potentials introduced artifacts in potential energy surfaces when atomic positions were fully relaxed.
Conventional short-range repulsive DFTB potentials, while less accurate for energetics, correctly captured the qualitative shape of DFT potential energy surfaces, indicating better transferability.

Conclusions:

The choice of repulsive potential range in DFTB significantly impacts the accuracy of simulating Zr bulk phases, particularly during structural relaxation.
Long-range potentials are suitable for predicting ground-state properties but fail to capture complex energy landscapes.
Short-range potentials demonstrate superior transferability for describing the qualitative features of potential energy surfaces, making them more reliable for exploring phase transitions.