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  Efficient approach to compute melting properties fully from ab initio with application to Cu

Zhu, L.-F., Grabowski, B., & Neugebauer, J. (2017). Efficient approach to compute melting properties fully from ab initio with application to Cu. Physical Review B, 96(22): 224202. doi:10.1103/PhysRevB.96.224202.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-6379-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-637A-7
Genre: Journal Article

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 Creators:
Zhu, Li-Fang1, Author              
Grabowski, Blazej2, Author              
Neugebauer, Jörg3, Author              
Affiliations:
1Ab Initio Thermodynamics, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863338              
2Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
3Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Free keywords: 1ST-ORDER PHASE-TRANSITIONS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MOLECULAR-DYNAMICS; COPPER; METALS; CURVE; APPROXIMATION; VALIDATION; EXPANSIONPhysics;
 Abstract: Applying thermodynamic integration within an ab initio-based free-energy approach is a state-of-the-art method to calculate melting points of materials. However, the high computational cost and the reliance on a good reference system for calculating the liquid free energy have so far hindered a general application. To overcome these challenges, we propose the two-optimized references thermodynamic integration using Langevin dynamics (TOR-TILD) method in this work by extending the two-stage upsampled thermodynamic integration using Langevin dynamics (TU-TILD) method, which has been originally developed to obtain anharmonic free energies of solids, to the calculation of liquid free energies. The core idea of TOR-TILD is to fit two empirical potentials to the energies from density functional theory based molecular dynamics runs for the solid and the liquid phase and to use these potentials as reference systems for thermodynamic integration. Because the empirical potentials closely reproduce the ab initio system in the relevant part of the phase space the convergence of the thermodynamic integration is very rapid. Therefore, the proposed approach improves significantly the computational efficiency while preserving the required accuracy. As a test case, we apply TOR-TILD to fcc Cu computing not only the melting point but various other melting properties, such as the entropy and enthalpy of fusion and the volume change upon melting. The generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional and the local-density approximation (LDA) are used. Using both functionals gives a reliable ab initio confidence interval for the melting point, the enthalpy of fusion, and entropy of fusion.

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Language(s): eng - English
 Dates: 20172017-12-13
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Degree: -

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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
 Creator(s):
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 96 (22) Sequence Number: 224202 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008