Assessment of a low-cost protocol for anab initiobased prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system-Reference-Cited by-同舟云学术

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Assessment of a low-cost protocol for anab initiobased prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system

Published:2011-05-03 Issue:18 Volume:83 Page:
ISSN:1098-0121
Container-title:Physical Review B
language:en
Short-container-title:Phys. Rev. B

Author:

Lejaeghere Kurt,Cottenier Stefaan,Claessens Serge,Waroquier Michel,Van Speybroeck Veronique

Publisher

American Physical Society (APS)

Subject

Condensed Matter Physics,Electronic, Optical and Magnetic Materials

Link

http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.83.184201/fulltext

Reference41 articles.

1. Atomic-scale computational materials science

2. First-principles simulation: ideas, illustrations and the CASTEP code

3. An introduction to computational nanomechanics and materials

4. Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research

5. Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

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1. Effect of Si and P elements on the stability of Fe2Mo-Laves phase in ferritic stainless steel;Journal of Solid State Chemistry;2024-11

2. The improved physically-mechanism constitutive model for a Ni-Mo-Cr-based superalloy with the pre-precipitation of μ phase in hot forming;Journal of Alloys and Compounds;2024-08

3. Thermal expansion anisotropy of Fe₂₃Mo₁₆ and Fe₇Mo₆ μ-phases predicted using first-principles calculations;Physical Chemistry Chemical Physics;2024

4. Comparison of thermal expansion path of the Fe2Mo Laves phase calculated using the DFT-based phonon and Debye-Grüneisen approaches;Materials Today Communications;2023-06

5. A new method for calculating the thermodynamic and physical properties of compounds: Application to Laves phase Fe2Mo;Physica B: Condensed Matter;2021-11

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