How to derive tight-bindingspdpotentials? Application to zirconium
Author:
Funder
ANR
Publisher
IOP Publishing
Subject
Condensed Matter Physics,General Materials Science
Link
http://stacks.iop.org/0953-8984/27/i=33/a=336301/pdf
Reference37 articles.
1. Defect, surface and displacement-threshold properties of α-zirconium simulated with a many-body potential
2. Development of an interatomic potential for the simulation of phase transformations in zirconium
3. Mechanism of Thermal Transport in Zirconia and Yttria-Stabilized Zirconia by Molecular-Dynamics Simulation
4. Thermodynamical and structural properties of f.c.c. transition metals using a simple tight-binding model
5. Ordering trends in transition metal alloys from tight-binding electronic structure calculations
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1. Insights on the capabilities and improvement ability of classical many-body potentials: Application to α-zirconium;Computational Materials Science;2024-01
2. Bulk and Point Defect Properties in α-Zr: Uncertainty Quantification on a Semi-Empirical Potential †;MaxEnt 2022;2022-10-31
3. Development of data-driven spd tight-binding models of Fe—parameterisation based on QSGW and DFT calculations including information about higher-order elastic constants;Modelling and Simulation in Materials Science and Engineering;2021-10-20
4. Tight-binding modeling of interstitial ordering processes in metals: Application to zirconium hydrides;Physical Review B;2020-06-05
5. Systematic development of ab initio tight-binding models for hexagonal metals;Physical Review Materials;2020-04-10
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