Reported herein are the synthesis and crystal chemistry analysis of the Zintl phase Sr21Cd4Sb18. Single crystals of this compound were grown using the Sn-flux method, and structural characterization was carried out using single-crystal X-ray diffraction. Crystal data: Monoclinic space group C2/m (No. 12, Z = 4); a = 18.2536(6) Å, b = 17.4018(5) Å, and c = 17.8979(6) Å, β = 92.024(1)°. The structure is based on edge- and corner-shared CdSb4 tetrahedra, which ultimately form octameric [Cd8Sb22] fragments, where two symmetry-equivalent subunits are connected via a homoatomic Sb–Sb interaction. The electronic band structure calculations contained herein reveal the emergence of a direct gap between the valence and the conduction bands.
{"title":"Synthesis and Crystal and Electronic Structures of the Zintl Phase Sr21Cd4Sb18","authors":"Kowsik Ghosh, S. Bobev","doi":"10.3390/solids4040022","DOIUrl":"https://doi.org/10.3390/solids4040022","url":null,"abstract":"Reported herein are the synthesis and crystal chemistry analysis of the Zintl phase Sr21Cd4Sb18. Single crystals of this compound were grown using the Sn-flux method, and structural characterization was carried out using single-crystal X-ray diffraction. Crystal data: Monoclinic space group C2/m (No. 12, Z = 4); a = 18.2536(6) Å, b = 17.4018(5) Å, and c = 17.8979(6) Å, β = 92.024(1)°. The structure is based on edge- and corner-shared CdSb4 tetrahedra, which ultimately form octameric [Cd8Sb22] fragments, where two symmetry-equivalent subunits are connected via a homoatomic Sb–Sb interaction. The electronic band structure calculations contained herein reveal the emergence of a direct gap between the valence and the conduction bands.","PeriodicalId":21906,"journal":{"name":"Solids","volume":"55 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139264252","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Refractory high-entropy alloys (RHEAs) are strong candidates for use in high-temperature engineering applications. As such, the thermodynamic properties as a function of temperature for a variety of RHEA systems need to be studied. In the present work, thermodynamic quantities such as entropy, enthalpy, heat capacity at constant volume, and linear thermal expansion are calculated for three quaternary and three quinary single-phase, BCC RHEAs: AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW. First-principle calculations based on density functional theory are used for the calculations, and special quasirandom structures (SQSs) are used to represent the random solid solution nature of the RHEAs. A code for the finite temperature thermodynamic properties using the Debye-Grüneisen model is written and employed. For the first time, the finite temperature thermodynamic properties of all 24 atomic configuration permutations of a quaternary RHEA are calculated. At most, 1.7% difference is found between the resulting properties as a function of atomic configuration, indicating that the atomic configuration of the SQS has little effect on the calculated thermodynamic properties. The behavior of thermodynamic properties among the RHEAs studied is discussed based on valence electron concentration and atomic size. Among the quaternary RHEAs studied, namely AlMoNbV, NbTaTiZr, and NbTaTiV, it is found that the presence of Zr contributes to higher entropy. Additionally, at lower temperatures, Zr contributes to higher heat capacity and thermal expansion compared to the alloys without Zr, possibly due to its valence electron concentration. At higher temperatures, Al contributes to higher heat capacity and thermal expansion, possibly due its ductility. Among the quinary systems, the presence of Mo, W, and/or V causes the RHEA to have a lower thermal expansion than the other systems studied. Finally, when comparing the systems with the NbTaTi core, the addition of Al increases thermal expansion, while the removal of Zr lowers the thermal expansion.
{"title":"Thermodynamic Properties as a Function of Temperature of AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW Refractory High-Entropy Alloys from First-Principles Calculations","authors":"Danielsen E. Moreno, Chelsey Z. Hargather","doi":"10.3390/solids4040021","DOIUrl":"https://doi.org/10.3390/solids4040021","url":null,"abstract":"Refractory high-entropy alloys (RHEAs) are strong candidates for use in high-temperature engineering applications. As such, the thermodynamic properties as a function of temperature for a variety of RHEA systems need to be studied. In the present work, thermodynamic quantities such as entropy, enthalpy, heat capacity at constant volume, and linear thermal expansion are calculated for three quaternary and three quinary single-phase, BCC RHEAs: AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW. First-principle calculations based on density functional theory are used for the calculations, and special quasirandom structures (SQSs) are used to represent the random solid solution nature of the RHEAs. A code for the finite temperature thermodynamic properties using the Debye-Grüneisen model is written and employed. For the first time, the finite temperature thermodynamic properties of all 24 atomic configuration permutations of a quaternary RHEA are calculated. At most, 1.7% difference is found between the resulting properties as a function of atomic configuration, indicating that the atomic configuration of the SQS has little effect on the calculated thermodynamic properties. The behavior of thermodynamic properties among the RHEAs studied is discussed based on valence electron concentration and atomic size. Among the quaternary RHEAs studied, namely AlMoNbV, NbTaTiZr, and NbTaTiV, it is found that the presence of Zr contributes to higher entropy. Additionally, at lower temperatures, Zr contributes to higher heat capacity and thermal expansion compared to the alloys without Zr, possibly due to its valence electron concentration. At higher temperatures, Al contributes to higher heat capacity and thermal expansion, possibly due its ductility. Among the quinary systems, the presence of Mo, W, and/or V causes the RHEA to have a lower thermal expansion than the other systems studied. Finally, when comparing the systems with the NbTaTi core, the addition of Al increases thermal expansion, while the removal of Zr lowers the thermal expansion.","PeriodicalId":21906,"journal":{"name":"Solids","volume":"26 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135636221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The refractive index of solids gauges their transparency to incident light, while the energy gap determines the threshold for light absorption. This paper provides a mathematical formulation for the relationship between the refractive index and the energy gap. It is also established that this formulation aided in the unification of the Moss, Ravindra, and Herve–Vandamme relationships.
{"title":"Energy-Gap-Refractive Index Relations in Semiconductors—Using Wemple–DiDomenico Model to Unify Moss, Ravindra, and Herve–Vandamme Relationships","authors":"Aneer Lamichhane","doi":"10.3390/solids4040020","DOIUrl":"https://doi.org/10.3390/solids4040020","url":null,"abstract":"The refractive index of solids gauges their transparency to incident light, while the energy gap determines the threshold for light absorption. This paper provides a mathematical formulation for the relationship between the refractive index and the energy gap. It is also established that this formulation aided in the unification of the Moss, Ravindra, and Herve–Vandamme relationships.","PeriodicalId":21906,"journal":{"name":"Solids","volume":"55 9","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135370968","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this study, we investigate the magnetization behavior of coaxial nanowires fabricated through the sol-gel electrospinning method. Our analysis uncovers a significant reduction in coercivity for CoFe2O4 nanowires when BaTiO3 is used as the shell material, effectively transforming them from hard to soft magnetic. This intriguing behavior is attributed to the magnetization reversal effect at the interface between ferromagnetic and paramagnetic regions, and it is also observed in NiFe2O4 and Fe2O3 nanowires. Surprisingly, introducing a GdBa2Cu3O7 shell induces a similar effect. Additionally, we employ magnetic impedance measurements on the coaxial nanowires, unveiling their potential for magnetic field sensing applications.
{"title":"Conversion of Hard to Soft Magnetic Ferrite Nanowires by Paramagnetic Shielding","authors":"Xian-Lin Zeng, Indujan Sivanesarajah, Uwe Hartmann","doi":"10.3390/solids4040019","DOIUrl":"https://doi.org/10.3390/solids4040019","url":null,"abstract":"In this study, we investigate the magnetization behavior of coaxial nanowires fabricated through the sol-gel electrospinning method. Our analysis uncovers a significant reduction in coercivity for CoFe2O4 nanowires when BaTiO3 is used as the shell material, effectively transforming them from hard to soft magnetic. This intriguing behavior is attributed to the magnetization reversal effect at the interface between ferromagnetic and paramagnetic regions, and it is also observed in NiFe2O4 and Fe2O3 nanowires. Surprisingly, introducing a GdBa2Cu3O7 shell induces a similar effect. Additionally, we employ magnetic impedance measurements on the coaxial nanowires, unveiling their potential for magnetic field sensing applications.","PeriodicalId":21906,"journal":{"name":"Solids","volume":"140 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136114544","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Based on a potential theoretical approach, the subsurface stress field is calculated for an elastic half-space which is subject to normal and uniaxial tangential surface tractions that—in the case of elastic decoupling—correspond to rigid normal and tangential translations of a circular surface domain. The stress fields are obtained explicitly and in closed form as the imaginary parts of compact complex-valued expressions. The stress state in the surface and on the central axis are considered in detail. As, within specific approximations that have been discussed at length in the literature, any tangential contact problem with friction can be understood as a certain incremental series of such rigid translations, the solutions presented here can serve as the basis of very fast superposition algorithms for the analysis of subsurface stress fields in general tangential contact problems with friction. This idea is demonstrated by means of the frictional tangential contact between an elastic half-space and a rigid cylindrical flat punch with rounded corners.
{"title":"Elastic Stress Field beneath a Sticking Circular Contact under Tangential Load","authors":"Emanuel Willert","doi":"10.3390/solids5010002","DOIUrl":"https://doi.org/10.3390/solids5010002","url":null,"abstract":"Based on a potential theoretical approach, the subsurface stress field is calculated for an elastic half-space which is subject to normal and uniaxial tangential surface tractions that—in the case of elastic decoupling—correspond to rigid normal and tangential translations of a circular surface domain. The stress fields are obtained explicitly and in closed form as the imaginary parts of compact complex-valued expressions. The stress state in the surface and on the central axis are considered in detail. As, within specific approximations that have been discussed at length in the literature, any tangential contact problem with friction can be understood as a certain incremental series of such rigid translations, the solutions presented here can serve as the basis of very fast superposition algorithms for the analysis of subsurface stress fields in general tangential contact problems with friction. This idea is demonstrated by means of the frictional tangential contact between an elastic half-space and a rigid cylindrical flat punch with rounded corners.","PeriodicalId":21906,"journal":{"name":"Solids","volume":"11 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139323112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Systematic results of lattice dynamical calculations are reported as a function of m and n for the novel (SiC)m/(GeC)n superlattices (SLs) by exploiting a modified linear-chain model and a realistic rigid-ion model (RIM). A bond polarizability method is employed to simulate the Raman intensity profiles (RIPs) for both the ideal and graded (SiC)10-Δ/(Si0.5Ge0.5C)Δ/(GeC)10-Δ/(Si0.5Ge0.5C)Δ SLs. We have adopted a virtual-crystal approximation for describing the interfacial layer thickness, Δ (≡0, 1, 2, and 3 monolayers (MLs)) by selecting equal proportions of SiC and GeC layers. Systematic variation of Δ has initiated considerable upward (downward) shifts of GeC-(SiC)-like Raman peaks in the optical phonon frequency regions. Our simulated results of RIPs in SiC/GeC SLs are agreed reasonably well with the recent analyses of Raman scattering data on graded short-period GaN/AlN SLs. Maximum changes in the calculated optical phonons (up to ±~47 cm−1) with Δ = 3, are proven effective for causing accidental degeneracies and instigating localization of atomic displacements at the transition regions of the SLs. Strong Δ-dependent enhancement of Raman intensity features in SiC/GeC are considered valuable for validating the interfacial constituents in other technologically important heterostructures. By incorporating RIM, we have also studied the phonon dispersions [ωjSLq→] of (SiC)m/(GeC)n SLs along the growth [001] as well as in-plane [100], [110] directions [i.e., perpendicular to the growth]. In the acoustic mode regions, our results of ωjSLq→ have confirmed the formation of mini-gaps at the zone center and zone edges while providing strong evidences of the anti-crossing and phonon confinements. Besides examining the angular dependence of zone-center optical modes, the results of phonon folding, confinement, and anisotropic behavior in (SiC)m/(GeC)n are compared and contrasted very well with the recent first-principles calculations of (GaN)m/(AlN)n strained layer SLs.
{"title":"Evaluating Phonon Characteristics by Varying the Layer and Interfacial Thickness in Novel Carbon-Based Strained-Layer Superlattices","authors":"Devki N. Talwar, Piotr Becla","doi":"10.3390/solids4040018","DOIUrl":"https://doi.org/10.3390/solids4040018","url":null,"abstract":"Systematic results of lattice dynamical calculations are reported as a function of m and n for the novel (SiC)m/(GeC)n superlattices (SLs) by exploiting a modified linear-chain model and a realistic rigid-ion model (RIM). A bond polarizability method is employed to simulate the Raman intensity profiles (RIPs) for both the ideal and graded (SiC)10-Δ/(Si0.5Ge0.5C)Δ/(GeC)10-Δ/(Si0.5Ge0.5C)Δ SLs. We have adopted a virtual-crystal approximation for describing the interfacial layer thickness, Δ (≡0, 1, 2, and 3 monolayers (MLs)) by selecting equal proportions of SiC and GeC layers. Systematic variation of Δ has initiated considerable upward (downward) shifts of GeC-(SiC)-like Raman peaks in the optical phonon frequency regions. Our simulated results of RIPs in SiC/GeC SLs are agreed reasonably well with the recent analyses of Raman scattering data on graded short-period GaN/AlN SLs. Maximum changes in the calculated optical phonons (up to ±~47 cm−1) with Δ = 3, are proven effective for causing accidental degeneracies and instigating localization of atomic displacements at the transition regions of the SLs. Strong Δ-dependent enhancement of Raman intensity features in SiC/GeC are considered valuable for validating the interfacial constituents in other technologically important heterostructures. By incorporating RIM, we have also studied the phonon dispersions [ωjSLq→] of (SiC)m/(GeC)n SLs along the growth [001] as well as in-plane [100], [110] directions [i.e., perpendicular to the growth]. In the acoustic mode regions, our results of ωjSLq→ have confirmed the formation of mini-gaps at the zone center and zone edges while providing strong evidences of the anti-crossing and phonon confinements. Besides examining the angular dependence of zone-center optical modes, the results of phonon folding, confinement, and anisotropic behavior in (SiC)m/(GeC)n are compared and contrasted very well with the recent first-principles calculations of (GaN)m/(AlN)n strained layer SLs.","PeriodicalId":21906,"journal":{"name":"Solids","volume":"20 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135459021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Sam Praill, Charlotte Lawton, Hasan Balable, Hai-Yao Deng
A generic expression is derived for the dynamical response function of metal films, with conductivity tensors as the only input. The semi-classical model is then used to provide an analytical expression for the conductivity tensor, thus establishing a kinetic theory for the response function. A major advantage of the theory is its ability to handle surface roughness effects through the use of the so-called specularity parameter. We applied the theory to study the properties of surface plasma waves. It is found that surface roughness does not affect the dispersion, but rather the decay rate of these waves. Furthermore, it significantly affects the spectral weight carried by the SPW resonances, which diminishes toward zero as the specularity parameter approaches unity.
{"title":"A Theory of Dynamical Responses for Metal Films: Surface Roughness Effects","authors":"Sam Praill, Charlotte Lawton, Hasan Balable, Hai-Yao Deng","doi":"10.3390/solids4030017","DOIUrl":"https://doi.org/10.3390/solids4030017","url":null,"abstract":"A generic expression is derived for the dynamical response function of metal films, with conductivity tensors as the only input. The semi-classical model is then used to provide an analytical expression for the conductivity tensor, thus establishing a kinetic theory for the response function. A major advantage of the theory is its ability to handle surface roughness effects through the use of the so-called specularity parameter. We applied the theory to study the properties of surface plasma waves. It is found that surface roughness does not affect the dispersion, but rather the decay rate of these waves. Furthermore, it significantly affects the spectral weight carried by the SPW resonances, which diminishes toward zero as the specularity parameter approaches unity.","PeriodicalId":21906,"journal":{"name":"Solids","volume":"14 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135202967","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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