Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys
Abstract
Here, gold iron (Au-Fe) alloys are of immense interest due to their biocompatibility, anomalous Hall conductivity, and applications in various medical treatments. However, irrespective of the method of preparation, they often exhibit a high level of disorder with properties sensitive to the thermal or magnetic annealing temperatures. We calculate the lattice dynamical properties of Au1–xFex alloys using density functional theory methods where, being multisite properties, reliable interatomic force constant (IFC) calculations in disordered alloys remain a challenge. We follow a twofold approach: an accurate IFC calculation in an environment with nominally zero chemical pair correlations to mimic the homogeneously disordered alloy and a configurational averaging for the desired phonon properties (e.g., dispersion, density of states, and entropy). We find an anomalous change in the IFC's and phonon dispersion (split bands) near x=0.19, which is attributed to the local stiffening of the Au-Au bonds when Au is in the vicinity of Fe. Other results based on mechanical and thermophysical properties reflect a similar anomaly: Phonon entropy, e.g., becomes negative below x=0.19, suggesting a tendency for chemical unmixing, reflecting the onset of a miscibility gap in the phase diagram. Our results match fairly well with reported data wherever available.
- Authors:
-
- Indian Institute of Technology Bombay, Mumbai (India)
- Ames Lab., Ames, IA (United States)
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE
- OSTI Identifier:
- 1417371
- Alternate Identifier(s):
- OSTI ID: 1393308
- Report Number(s):
- IS-J-9464
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1801050
- Grant/Contract Number:
- AC02-07CH11358
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 96; Journal Issue: 10; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Kangsabanik, Jiban, Chouhan, Rajiv K., Johnson, D. D., and Alam, Aftab. Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys. United States: N. p., 2017.
Web. doi:10.1103/PhysRevB.96.100201.
Kangsabanik, Jiban, Chouhan, Rajiv K., Johnson, D. D., & Alam, Aftab. Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys. United States. https://doi.org/10.1103/PhysRevB.96.100201
Kangsabanik, Jiban, Chouhan, Rajiv K., Johnson, D. D., and Alam, Aftab. Wed .
"Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys". United States. https://doi.org/10.1103/PhysRevB.96.100201. https://www.osti.gov/servlets/purl/1417371.
@article{osti_1417371,
title = {Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys},
author = {Kangsabanik, Jiban and Chouhan, Rajiv K. and Johnson, D. D. and Alam, Aftab},
abstractNote = {Here, gold iron (Au-Fe) alloys are of immense interest due to their biocompatibility, anomalous Hall conductivity, and applications in various medical treatments. However, irrespective of the method of preparation, they often exhibit a high level of disorder with properties sensitive to the thermal or magnetic annealing temperatures. We calculate the lattice dynamical properties of Au1–xFex alloys using density functional theory methods where, being multisite properties, reliable interatomic force constant (IFC) calculations in disordered alloys remain a challenge. We follow a twofold approach: an accurate IFC calculation in an environment with nominally zero chemical pair correlations to mimic the homogeneously disordered alloy and a configurational averaging for the desired phonon properties (e.g., dispersion, density of states, and entropy). We find an anomalous change in the IFC's and phonon dispersion (split bands) near x=0.19, which is attributed to the local stiffening of the Au-Au bonds when Au is in the vicinity of Fe. Other results based on mechanical and thermophysical properties reflect a similar anomaly: Phonon entropy, e.g., becomes negative below x=0.19, suggesting a tendency for chemical unmixing, reflecting the onset of a miscibility gap in the phase diagram. Our results match fairly well with reported data wherever available.},
doi = {10.1103/PhysRevB.96.100201},
journal = {Physical Review B},
number = 10,
volume = 96,
place = {United States},
year = {2017},
month = {9}
}
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Works referencing / citing this record:
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