Thermoelastic properties ofα-iron from first-principles
Open accessAbstract
We calculate the thermomechanical properties of $\ensuremath{\alpha}$-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasiharmonic vibrational free energy under finite strain deformations. Particular care is made in the fitting procedure for the static and temperature-dependent contributions to the free energy, in discussing error propagation for the two contributions separately, and in the verification and validation of pseudopotential and all-electron calculations. We find that the zero-temperature mechanical properties are sensitive to the details of the calculation strategy employed, and common semilocal exchange-correlation functionals provide only fair to good agreement with experimental elastic constants, while their temperature dependence is in excellent agreement with experiments in a wide range of temperature almost up to the Curie transition.
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Claims other papers make about this one
Each is checked against this paper’s own text: does it say what the citing paper says it does?
Using the SSSP protocol, the authors identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1).
“Leveraging the SSSP protocol, we identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1), that provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries [16-22], for which the original authors should be acknowledged.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [20]
The SSSP efficiency and SSSP precision libraries (version 1.1) provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries.
“Leveraging the SSSP protocol, we identify two optimal PSP libraries, named SSSP efficiency and SSSP precision (version 1.1), that provide thoroughly tested and precise PSPs for 85 elements of the periodic table, selected from publicly available PSP libraries [16-22], for which the original authors should be acknowledged.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [20]
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
The citation lists haven’t been fetched yet
References 65 · Cited by 48
Research works printed but not linked: 1
- See Supplemental Material at http://link.aps.org/supplemental/ 10.1103/PhysRevB.91.104105 for the phonon dispersion ob- tained with the paw-0.2.1-16e pseudopotential and/or for a fit with lower-and higher-order polynomials.
- Authors
- Dragoni, D., Ceresoli, D., & Marzari, N.
- Affiliations
- École Polytechnique Fédérale de Lausanne (CH)
- Institute of Molecular Science and Technologies (IT)
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2015-03-05
- Volume
- 91
- Issue
- 10
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2026932154
- Cited by
- 48
- References
- 65
- Citations by year
- 2026: 3 · 2025: 2 · 2024: 3 · 2023: 6 · 2022: 5 · 2021: 6 · 2020: 4 · 2019: 6 · 2018: 9 · 2017: 3 · 2016: 1
- FWCI
- 4.25
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Licence
- Locations
- Physical Review B (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- BOA (University of Milano-Bicocca) (submittedVersion, other-oa)
- Infoscience (Ecole Polytechnique Fédérale de Lausanne) (submittedVersion)
- Infoscience (Ecole Polytechnique Fédérale de Lausanne) (submittedVersion, cc-by-nc-nd)
- arXiv (Cornell University)
- Funders
- National Science Foundation (200021–143636)
- Seventh Framework Programme
- Topics
- Physical Sciences › Engineering › Mechanical Engineering › Thermodynamic and Structural Properties of Metals and Alloys
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Engineering › Mechanical Engineering › Microstructure and Mechanical Properties of Steels
- Keywords
- alpha-iron, thermoelastic properties, elastic constants, adiabatic elastic constants, lattice dynamics, finite strain, exchange-correlation functionals, Curie transition, temperature dependence of elastic constants
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
