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Alling, Björn
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Ektarawong, A., Johansson, E., Pakornchote, T., Bovornratanaraks, T. & Alling, B. (2023). Boron vacancy-driven thermodynamic stabilization and improved mechanical properties of AlB2-type tantalum diborides as revealed by first-principles calculations. Journal of Physics: Materials, 6(2), Article ID 025002.
Open this publication in new window or tab >>Boron vacancy-driven thermodynamic stabilization and improved mechanical properties of AlB2-type tantalum diborides as revealed by first-principles calculations
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2023 (English)In: Journal of Physics: Materials, E-ISSN 2515-7639, Vol. 6, no 2, article id 025002Article in journal (Refereed) Published
Abstract [en]

Thermodynamic stability as well as structural, electronic, and elastic properties of boron-deficient AlB2-type tantalum diborides, which is designated as alpha-TaB2-x, due to the presence of vacancies at its boron sublattice are studied via first-principles calculations. The results reveal that alpha-TaB2-x, where 0.167 less than or similar to x less than or similar to 0.25, is thermodynamically stable even at absolute zero. On the other hand, the shear and Youngs moduli as well as the hardness of stable alpha-TaB2-x are predicted to be superior as compared to those of alpha-TaB2. The changes in the relative stability and also the elastic properties of alpha-TaB2-x with respect to those of alpha-TaB2 can be explained by the competitive effect between the decrease in the number of electrons filling in the antibonding states of alpha-TaB2 and the increase in the number of broken bonds around the vacancies, both induced by the increase in the concentration of boron vacancies. A good agreement between our calculated lattice parameters, elastic moduli and hardness of alpha-TaB2-x and the experimentally measured data of as-synthesized AlB2-type tantalum diborides with the claimed composition of TaB similar to 2, available in the literature, suggests that, instead of being a line compound with a stoichiometric composition of TaB2, AlB2-type tantalum diboride is readily boron-deficient, and its stable composition in equilibrium may be ranging at least from TaB similar to 1.833 to TaB similar to 1.75. Furthermore, the substitution of vacancies for boron atoms in alpha-TaB2 is responsible for destabilization of WB2-type tantalum diboride and orthorhombic Ta2B3, predicted in the previous theoretical studies to be thermodynamically stable in the Ta-B system, and it thus enables the interpretation of why the two compounds have never been realized in actual experiments.

Place, publisher, year, edition, pages
IOP Publishing Ltd, 2023
Keywords
transition-metal diborides; first-principles cluster expansion; thermodynamic stability; mechanical properties; boron-deficient tantalum diboride
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:liu:diva-192997 (URN)10.1088/2515-7639/acbe69 (DOI)000955024800001 ()
Note

Funding Agencies|Thailand Science Research and Innovation Fund Chulalongkorn University [IND66230003]; Ratchadaphiseksomphot Fund; Swedish Foundation for Strategic Research through the Future Research Leaders 6 program; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoeping University, Faculty Grant - SFOMatLiU; Knut and Alice Wallenberg Foundation, Sweden (Wallenberg Scholar Grant) [2009 00971]; Swedish Research Council (VR) [FFL 15-0290]; Development of New Faculty Staff; Chulalongkorn University; [KAW-2018.0194]; [2019-05403]; [2018-05973]

Available from: 2023-04-13 Created: 2023-04-13 Last updated: 2023-07-27
Bykova, E., Johansson, E., Bykov, M., Chariton, S., Fei, H., Ovsyannikov, S. V., . . . Dubrovinsky, L. (2022). Novel Class of Rhenium Borides Based on Hexagonal Boron Networks Interconnected by Short B-2 Dumbbells. Chemistry of Materials, 34(18), 8138-8152
Open this publication in new window or tab >>Novel Class of Rhenium Borides Based on Hexagonal Boron Networks Interconnected by Short B-2 Dumbbells
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2022 (English)In: Chemistry of Materials, ISSN 0897-4756, E-ISSN 1520-5002, Vol. 34, no 18, p. 8138-8152Article in journal (Refereed) Published
Abstract [en]

Transition metal borides are known due to their attractive mechanical, electronic, refractive, and other properties. A new class of rhenium borides was identified by synchrotron single-crystal X-ray diffraction experiments in laser-heated diamond anvil cells between 26 and 75 GPa. Recoverable to ambient conditions, compounds rhenium triboride (ReB3) and rhenium tetraboride (ReB4) consist of close-packed single layers of rhenium atoms alternating with boron networks built from puckered hexagonal layers, which link short bonded (similar to 1.7 angstrom) axially oriented B-2 dumbbells. The short and incompressible Re-B and B-B bonds oriented along the hexagonal c-axis contribute to low axial compressibility comparable with the linear compressibility of diamond. Sub-millimeter samples of ReB3 and ReB4 were synthesized in a large-volume press at pressures as low as 33 GPa and used for material characterization. Crystals of both compounds are metallic and hard (Vickers hardness, H-V = 34(3) GPa). Geometrical, crystal-chemical, and theoretical analysis considerations suggest that potential ReBx compounds with x > 4 can be based on the same principle of structural organization as in ReB3 and ReB4 and possess similar mechanical and electronic properties.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2022
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:liu:diva-189096 (URN)10.1021/acs.chemmater.2c00520 (DOI)000860018300001 ()36186668 (PubMedID)
Note

Funding Agencies|Carnegie Institution of Washington; Promotion of Equal Opportunities for Women in Research and Teaching? - Free State of Bavaria; Deutsche Forschungsgemeinschaft [BY112/2-1]; National Science Foundation-Earth Sciences [EAR-1634415]; Department of Energy-GeoSciences [DE-FG02-94ER14466]; U.S. Department of Energy (DOE) Office of Science [DE-AC02-06CH11357]; European Research Council (ERC) [949626]; Knut and Alice Wallenberg (KAW) Foundation [KAW 2015.0043]; Swedish Research Council (VR) [2014-6336, 2019-05403, 2019-05600]; program Promotion of Equal Opportunities for Women in Research and Teaching - Free State of Bavaria; Swedish Government Strategic Research Areasin Materials Scienceon Functional Materials at Linkoeping University [2009 00971]; DOE - NNSAs Office of Experimental Sciences; Marie Sklodowska Curie Actions [INCA 600398]; Knut and Alice Wallenberg Foundation (Wallenberg Scholar Grant) [KAW-2018.0194]; Swedish Foundation for Strategic Research [FFL 15-0290]; European Research Council (ERC)

Available from: 2022-10-11 Created: 2022-10-11 Last updated: 2024-01-08
Gharavi, M. A., Gambino, D., Le Febvrier, A., Eriksson, F., Armiento, R., Alling, B. & Eklund, P. (2021). High thermoelectric power factor of pure and vanadium-alloyed chromium nitride thin films. Materials Today Communications, 28, Article ID 102493.
Open this publication in new window or tab >>High thermoelectric power factor of pure and vanadium-alloyed chromium nitride thin films
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2021 (English)In: Materials Today Communications, ISSN 2352-4928, Vol. 28, article id 102493Article in journal (Refereed) Published
Abstract [en]

Chromium-nitride based materials have shown unexpected promise as thermo-electric materials for, e.g., wasteheat harvesting. Here, CrN and (Cr,V)N thin films were deposited by reactive magnetron sputtering. Thermoelectric measurements of pure CrN thin films show a low electrical resistivity between 1.2 and 1.5 x 10(-3) Omega cm and very high values of the Seebeck coefficient and thermoelectric power factor, in the range between 370-430 mu V/K and 9-11 x 10(-3) W/mK(2), respectively. Alloying of CrN films with small amounts (less than 15 %) of vanadium results in cubic (Cr,V)N thin films. Vanadium decreases the electrical resistivity and yields powerfactor values in the same range as pure CrN. Density functional theory calculations of sub-stoichiometric CrN1-delta and (Cr,V)N1-delta show that nitrogen vacancies and vanadium substitution both cause n-type conductivity and features in the band structure typically correlated with a high Seebeck coefficient. The results suggest that slight variations in nitrogen and vanadium content affect the power factor and offers a means of tailoring the power factor and thermoelectric figure of merit.

Place, publisher, year, edition, pages
ELSEVIER, 2021
Keywords
Transition-metal nitrides; Sputter deposition; Thermoelectrics; Density functional theory; Energy harvesting
National Category
Materials Engineering Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-178234 (URN)10.1016/j.mtcomm.2021.102493 (DOI)000707388200007 ()
Note

Funding: Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Knut and Alice Wallenberg foundation through the Wallenberg Academy Fellows program [KAW-2020.0196]; Swedish Research Council (VR)Swedish Research Council [2019-05403, 2016-03365]; Swedish Foundation for Strategic Research through the Future Research Leaders 6 program [FFL 15-0290]; Knut and Alice Wallenberg Foundation (Wallenberg Scholar Grant) [KAW2018.0194]; Swedish Research CouncilSwedish Research CouncilEuropean Commission [2018-05973]

Available from: 2021-08-18 Created: 2021-08-18 Last updated: 2022-04-05
Gambino, D., Brännvall, M., Ehn, A., Hedström, Y. & Alling, B. (2020). Longitudinal spin fluctuations in bcc and liquid Fe at high temperature and pressure calculated with a supercell approach. Physical Review B, 102(1), Article ID 014402.
Open this publication in new window or tab >>Longitudinal spin fluctuations in bcc and liquid Fe at high temperature and pressure calculated with a supercell approach
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2020 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 102, no 1, article id 014402Article in journal (Refereed) Published
Abstract [en]

Investigating magnetic materials at realistic conditions with first-principles methods is a challenging task due to the interplay of vibrational and magnetic degrees of freedom. The most difficult contribution to include in simulations is represented by the longitudinal magnetic degrees of freedom [longitudinal spin fluctuation (LSF)] due to their inherent many-body nature; nonetheless, schemes that enable to take into account this effect on a semiclassical level have been proposed and employed in the investigation of magnetic systems. However, assessment of the effect of vibrations on LSF is lacking in the literature. For this reason, in this work we develop a supercell approach within the framework of constrained density functional theory to calculate self-consistently the size of local-environment-dependent magnetic moments in the paramagnetic, high-temperature state in the presence of lattice vibrations and for liquid Fe in different conditions. First, we consider the case of bcc Fe at the Curie temperature and ambient pressure. Then, we perform a similar analysis on bcc Fe at Earths inner-core conditions, and we find that LSFs stabilize nonzero moments which affect atomic forces and the electronic density of states of the system. Finally, we employ the present scheme on liquid Fe at the melting point at ambient pressure and at Earths outer-core conditions (p approximate to 200 GPa, T approximate to 6000 K). In both cases, we obtain local magnetic moments of sizes comparable to the solid-state counterparts.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC, 2020
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-174528 (URN)10.1103/PhysRevB.102.014402 (DOI)000544842300002 ()
Note

Funding Agencies|Swedish Research Council (VR) through International Career GrantSwedish Research Council [2014-6336, 2019-05403]; Marie Sklodowska Curie Actions [INCA 600398]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Knut and Alice Wallenberg Foundation (Wallenberg Scholar Grant) [KAW-2018.0194]; Swedish Foundation for Strategic Research through the Future Research Leaders 6 program [FFL 15-0290]

Available from: 2021-03-22 Created: 2021-03-22 Last updated: 2021-08-13Bibliographically approved
Landälv, L., Gothelid, E., Jensen, J., Greczynski, G., Lu, J., Ahlgren, M., . . . Eklund, P. (2019). Influence of Si doping and O-2 flow on arc-deposited (Al,Cr)(2)O-3 coatings. Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, 37(6), Article ID 061516.
Open this publication in new window or tab >>Influence of Si doping and O-2 flow on arc-deposited (Al,Cr)(2)O-3 coatings
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2019 (English)In: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, ISSN 0734-2101, E-ISSN 1520-8559, Vol. 37, no 6, article id 061516Article in journal (Refereed) Published
Abstract [en]

(Al,Cr)(2)O-3 coatings with Al/( Al + Cr) = 0.5 or Al = 70 at. %, doped with 0, 5, or 10 at. % Si, were deposited on hard metal and Si(100) substrates to elucidate the influence of Si on the resulting coatings. The chemical analysis of the coatings showed between 3.3 and 7.4 at. % metal fraction Si incorporated into all studied coatings depending on cathode Si composition. The incorporated Si content does not change significantly with different oxygen flows covering a wide range of deposition conditions from low to high O-2 flow during growth. The addition of Si promotes the metastable B1-like cubic structure over the thermodynamically stable corundum structure. The hardness determined by nanoindentation of the as-deposited coatings is slightly reduced upon Si incorporation as well as upon increased Al content. Si is found enriched in droplets but can also be found at a lower content, evenly spread, without visible segregation at the similar to 5 nm scale, in the actual oxide coating. The positive effect of improved cathode erosion upon Si incorporation has to be balanced against the promotion of the metastable B1-like structure, having lower room temperature hardness and inferior thermal stability compared to the corundum structure. Published by the AVS.

Place, publisher, year, edition, pages
A V S AMER INST PHYSICS, 2019
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:liu:diva-163048 (URN)10.1116/1.5118312 (DOI)000504231200037 ()
Note

Funding Agencies|Swedish Research Council (VR)Swedish Research Council [621-212-4368, 330-2014-6336, 2018-03957]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]; Knut and Alice Wallenberg FoundationKnut & Alice Wallenberg Foundation [KAW2016.0358]; Marie Sklodowska Curie Actions, Cofund [INCA 600398]; Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders 6 program; Swedish Research Council VR-RFISwedish Research Council [821-2012-5144, 2017-00646_9]; Swedish Foundation for Strategic Research (SSF)Swedish Foundation for Strategic Research [RIF14-0053]; VINNOVAVinnova [2018-04290]

Available from: 2020-01-09 Created: 2020-01-09 Last updated: 2021-03-19
Landälv, L., Carlström, C.-F., Lu, J., Primetzhofer, D., Jöesaar, M. J., Ahlgren, M., . . . Eklund, P. (2019). Phase composition and transformations in magnetron-sputtered (Al,V)2O3 coatings. Thin Solid Films, 688, Article ID 137369.
Open this publication in new window or tab >>Phase composition and transformations in magnetron-sputtered (Al,V)2O3 coatings
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2019 (English)In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 688, article id 137369Article in journal (Refereed) Published
Abstract [en]

Coatings of (Al1-xVx)2O3, with x ranging from 0 to 1, were deposited by pulsed DC reactive sputter deposition on Si(100) at a temperature of 550 °C. XRD showed three different crystal structures depending on V-metal fraction in the coating: α-V2O3 rhombohedral structure for 100 at.% V, a defect spinel structure for the intermediate region, 63–42 at.% V. At lower V-content, 18 and 7 at.%, a gamma-alumina-like solid solution was observed, shifted to larger d-spacing compared to pure γ-Al2O3. The microstructure changes from large columnar faceted grains for α-V2O3 to smaller equiaxed grains when lowering the vanadium content towards pure γ-Al2O3. Annealing in air resulted in formation of V2O5 crystals on the surface of the coating after annealing to 500 °C for 42 at.% V and 700 °C for 18 at.% V metal fraction respectively. The highest thermal stability was shown for pure γ-Al2O3-coating, which transformed to α-Al2O3 after annealing to 1100 °C. Highest hardness was observed for the Al-rich oxides, ~24 GPa. The latter decreased with increasing V-content, larger than 7 at.% V metal fraction. The measured hardness after annealing in air decreased in conjunction with the onset of further oxidation of the coatings.

Place, publisher, year, edition, pages
Elsevier, 2019
Keywords
Aluminum vanadium oxide Pulsed DC magnetron sputtering Annealing V2O5 AlVO4 AlVO3
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-159749 (URN)10.1016/j.tsf.2019.06.019 (DOI)000485256500035 ()
Available from: 2019-08-20 Created: 2019-08-20 Last updated: 2019-11-14Bibliographically approved
Landälv, L., Rogström, L., Lu, J., Ostach, D., Eriksson, F., Junaid, M., . . . Eklund, P. (2019). Phase evolution of radio frequency magnetron sputtered Cr-rich (Cr,Zr)(2)O-3 coatings studied by in situ synchrotron X-ray diffraction during annealing in air or vacuum. Journal of Materials Research, 34(22), 3735-3746
Open this publication in new window or tab >>Phase evolution of radio frequency magnetron sputtered Cr-rich (Cr,Zr)(2)O-3 coatings studied by in situ synchrotron X-ray diffraction during annealing in air or vacuum
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2019 (English)In: Journal of Materials Research, ISSN 0884-2914, E-ISSN 2044-5326, Vol. 34, no 22, p. 3735-3746Article in journal (Refereed) Published
Abstract [en]

The phase evolution of reactive radio frequency (RF) magnetron sputtered Cr0.28Zr0.10O0.61 coatings has been studied by in situ synchrotron X-ray diffraction during annealing under air atmosphere and vacuum. The annealing in vacuum shows t-ZrO2 formation starting at similar to 750-800 degrees C, followed by decomposition of the alpha-Cr2O3 structure in conjunction with bcc-Cr formation, starting at similar to 950 degrees C. The resulting coating after annealing to 1140 degrees C is a mixture of t-ZrO2, m-ZrO2, and bcc-Cr. The air-annealed sample shows t-ZrO2 formation starting at similar to 750 degrees C. The resulting coating after annealing to 975 degrees C is a mixture of t-ZrO2 and alpha-Cr2O3 (with dissolved Zr). The microstructure coarsened slightly during annealing, but the mechanical properties are maintained, with no detectable bcc-Cr formation. A larger t-ZrO2 fraction compared with alpha-Cr2O3 is observed in the vacuum-annealed coating compared with the air-annealed coating at 975 degrees C. The results indicate that the studied pseudo-binary oxide is more stable in air atmosphere than in vacuum.

Place, publisher, year, edition, pages
CAMBRIDGE UNIV PRESS, 2019
Keywords
physical vapor deposition (PVD); annealing; oxide
National Category
Materials Chemistry
Identifiers
urn:nbn:se:liu:diva-163680 (URN)10.1557/jmr.2019.340 (DOI)000510319300001 ()
Note

Funding Agencies|Swedish Research Council (VR)Swedish Research Council [621-20124368, 330-2014-6336]; Knut and Alice Wallenberg FoundationKnut & Alice Wallenberg Foundation; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]; Marie Sklodowska Curie Actions, Cofund, Project INCA [600398]; Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders 6 program; Swedish Research Council via the Rontgen Angstrom Cluster (RAC) Frame Program [2011-6505]; German Federal Ministry of Education and Research (BMBF)Federal Ministry of Education & Research (BMBF) [05K12CG1]

Available from: 2020-02-17 Created: 2020-02-17 Last updated: 2022-12-19Bibliographically approved
Ektarawong, A., Feng, Y. P. & Alling, B. (2019). Phase stability of two-dimensional monolayer As1-xPx solid solutions revealed by a first-principles cluster expansion. Physical Review Materials, 3(5), Article ID 054005.
Open this publication in new window or tab >>Phase stability of two-dimensional monolayer As1-xPx solid solutions revealed by a first-principles cluster expansion
2019 (English)In: Physical Review Materials, E-ISSN 2475-9953, Vol. 3, no 5, article id 054005Article in journal (Refereed) Published
Abstract [en]

The phase stability of two-dimensional monolayer As1-xPx solid solutions, exhibiting the puckered (alpha phase) and buckled (beta phase) structures are investigated using a first-principles cluster-expansion method. Canonical Monte Carlo simulations, together with harmonic approximation, are performed to capture the influences of thermally induced configurational disorder and lattice vibrations on the phase stability of monolayer As1-xPx. We first demonstrate that, as the temperature approaches 0 K, the monolayer As1-xPx displays a tendency toward phase separation into its constituent elemental phases, and thus no stable ordered structures of As1-xPx, both alpha and beta phases, are predicted to be thermodynamically stable. We further reveal with the inclusion of the lattice vibrational contributions that beta-As1-xPx is thermodynamically favored over alpha-As1-xPx, across the entire composition range even at 0 K and increasingly so at higher temperature, and a continuous series of disordered solid solution of beta-As1-xPx, where 0 amp;lt;= x amp;lt;= 1, is predicted at the temperature above 550 K. These findings not only indicate that the ordered structures of monolayer alpha-As1-xPx, and beta-As1-xPx, frequently studied in the literature, may not exist in nature, but also presumably suggest that monolayer alpha-As1-xPx is metastable with respect to monolayer beta-As1-xPx.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC, 2019
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:liu:diva-158567 (URN)10.1103/PhysRevMaterials.3.054005 (DOI)000470902100002 ()
Note

Funding Agencies|Swedish Research Council (VR) [2014-6336]; Marie Sklodowska Curie Actions, Cofund, Project [INCA 600398]; Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders 6 programme; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]; Kungl. Ingenjorsvetenskapsakademiens Hans Werthen-Fond

Available from: 2019-07-03 Created: 2019-07-03 Last updated: 2020-12-15
Gambino, D. & Alling, B. (2018). Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles. Physical Review B, 98(6), Article ID 064105.
Open this publication in new window or tab >>Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles
2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 98, no 6, article id 064105Article in journal (Refereed) Published
Abstract [en]

The first-principles calculation of many material properties, in particular related to defects and disorder, starts with the relaxation of the atomic positions of the system under investigation. This procedure is routine for nonmagnetic and magnetically ordered materials. However, when it comes to magnetically disordered systems, in particular the paramagnetic phase of magnetic materials, it is not clear how the relaxation procedure should be performed or which geometry should be used. Here we propose a method for the structural relaxation of magnetic materials in the paramagnetic regime, in an adiabatic fast-magnetism approximation within the disordered local moment (DLM) picture in the framework of density functional theory. The method is straightforward to implement using any ab initio code that allows for structural relaxations. We illustrate the importance of considering the disordered magnetic state during lattice relaxations by calculating formation energies and geometries for an Fe vacancy and C insterstitial atom in body-centered cubic (bcc) Fe as well as bcc Fe1-xCrx random alloys in the paramagnetic state. In the vacancy case, the nearest neighbors to the vacancy relax toward the vacancy of 0.14 angstrom (-5% of the ideal bcc nearest-neighbor distance), which is twice as large as the relaxation in the ferromagnetic case. The vacancy formation energy calculated in the DLM state on these positions is 1.60 eV, which corresponds to a reduction of about 0.1 eV compared to the formation energy calculated using DLM but on ferromagnetic-relaxed positions. The carbon interstitial formation energy is found to be 0.41 eV when the DLM relaxed positions are used, as compared to 0.59 eV when the FM-relaxed positions are employed. For bcc Fe0.5Cr0.5 alloys, the mixing enthalpy is reduced by 5 meV/atom, or about 10%, when the DLM state relaxation is considered, as compared to positions relaxed in the ferromagnetic state.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC, 2018
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:liu:diva-151199 (URN)10.1103/PhysRevB.98.064105 (DOI)000443139600004 ()
Note

Funding Agencies|Swedish Research Council (VR) [2014-6336]; Marie Sklodowska Curie Actions, Cofund [INCA 600398]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFOMatLiU) [2009 00971]; Swedish Foundation for Strategic Research

Available from: 2018-09-13 Created: 2018-09-13 Last updated: 2021-08-13
Ektarawong, A. & Alling, B. (2018). Stability of SnSe1-xSx solid solutions revealed by first-principles cluster expansion. Journal of Physics: Condensed Matter, 30(29), Article ID 29LT01.
Open this publication in new window or tab >>Stability of SnSe1-xSx solid solutions revealed by first-principles cluster expansion
2018 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 30, no 29, article id 29LT01Article in journal (Refereed) Published
Abstract [en]

The configurational thermodynamics of a pseudo-binary alloy SnSe1-xSx in the Pnma phase is studied using first-principles cluster-expansion method in combination with canonical Monte Carlo simulations. We find that, despite the alloy having a tendency toward a phase decomposition into SnSe and SnS at 0 K, the two constituent binaries readily mix with each other to form random SnSe1-xSx solid solutions even at a temperature below room temperature. The obtained isostructural phase diagram of SnSe1-xSx reveals that the alloy is thermodynamically stable as a single-phase random solid solution over a whole composition range above 200 K. These findings provide a fundamental understanding on the alloying behavior of SnSe1-xSx and bring clarity to the debated clustering tendency in this alloy system.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD, 2018
Keywords
configurational thermodynamics; first-principles approach; cluster-expansion formalism; SnSe1-xSx alloy
National Category
Physical Chemistry
Identifiers
urn:nbn:se:liu:diva-149681 (URN)10.1088/1361-648X/aacb9c (DOI)000436395200001 ()29889052 (PubMedID)
Note

Funding Agencies|Swedish Research Council (VR) [2014-6336]; Marie Sklodowska Curie Actions, Cofund [INCA 600398]; Swedish Foundation for Strategic Research (SSF); Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

Available from: 2018-07-25 Created: 2018-07-25 Last updated: 2018-08-14
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