Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys-Reference-Cited by-同舟云学术

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Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys

Published:2018 Issue:27 Volume:20 Page:18647-18656
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ortiz-Roldan Jose M.¹²³^ORCID,Esteban-Manzanares Gustavo⁴⁵⁶³,Lucarini Sergio⁴⁵⁶³⁷,Calero Sofía¹²³^ORCID,Segurado Javier⁴⁵⁶³⁷^ORCID,Montero-Chacón Francisco⁸⁹²³¹⁰^ORCID,Ruiz-Salvador A. Rabdel¹²³^ORCID,Hamad Said¹²³^ORCID

Affiliation:

1. Universidad Pablo de Olavide, Ctra. Utrera km. 1

2. Seville

3. Spain

4. Department of Materials Science

5. Polytechnic University of Madrid

6. E.T.S. de Ingenieros de Caminos

7. IMDEA Materials

8. Universidad Loyola Andalucía

9. Calle Energía Solar 1

10. Abengoa Research

Abstract

A new method to obtain physically sound EAM parameters using the density functional theory electron density as the starting point.

Funder

Abengoa

European Research Council

Ministerio de Economía, Industria y Competitividad, Gobierno de España

Ministerio de Educación, Cultura y Deporte

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP02591F

Reference75 articles.

1. Atomistic modeling of interfaces and their impact on microstructure and properties

2. Computational predictions of energy materials using density functional theory

3. A Computational Investigation of the Catalytic Properties of Graphene Oxide: Exploring Mechanisms by using DFT Methods

4. Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study

5. A DFT theoretical study of heats of formation and detonation properties of nitrogen-rich explosives

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