Half-Heusler(HH)合金由于其本身具有较为优异的力学性能和高温热稳定性,已成为目前最具有应用前景的中高温热电材料之一。然而,其本身较高的本征晶格热导率阻碍了热电性能的进一步提升。本文以P型Zr Co Sb0.85Sn0.15合金为研究对象,基...Half-Heusler(HH)合金由于其本身具有较为优异的力学性能和高温热稳定性,已成为目前最具有应用前景的中高温热电材料之一。然而,其本身较高的本征晶格热导率阻碍了热电性能的进一步提升。本文以P型Zr Co Sb0.85Sn0.15合金为研究对象,基于同构合金化具有优异P型热电性能的(Nb0.8Ta0.2)0.8Ti0.2Fe Sb,通过磁悬浮熔炼和放电等离子烧结设计并制备出一种(Zr Co Sb0.85Sn0.15)1-x[(Nb0.8Ta0.2)0.8Ti0.2Fe Sb]x(x=0,0.2,0.3,0.4,0.5)高熵HH合金。微观组织分析表明,同构合金化这一策略引入了大量多尺度多衬度的第二相,这将有效增强对声子的散射。其中,当同构合金化含量为0.3时,晶格热导率在923 K时从Zr Co Sb0.85Sn0.15的4.72 W·m-1·K-1降至3.07 W·m-1·K-1,降低了35%。然而,由于多位点合金化元素间存在较为复杂的掺杂效果,使其电导率和塞贝克系数同时降低,最终导致热电优值存在一定的降低。本研究工作表明,高熵合金设计思想是一种降低HH热电合金晶格热导率的有力措施。展开更多
The electronic structures, magnetic properties, half-metallicity, and mechanical properties of half-Heulser compounds CoCrZ （Z = S, Se, and Te） were investigated using first-principles calculations within generalize...The electronic structures, magnetic properties, half-metallicity, and mechanical properties of half-Heulser compounds CoCrZ （Z = S, Se, and Te） were investigated using first-principles calculations within generalized gradient approximation based on the density function theory. The half-Heusler compounds show half-metallic properties with a half-metallic gap of 0.15 eV for CoCrS, 0.10 eV for CoCrSe, and 0.31 eV for CoCrTe at equilibrium lattice constant, respectively. The total magnetic moments are 3.00/-tB per formula unit, which agrees well with the Slater-Pauling rule. The half-metallicity, elastic constants, bulk modulus, shear modulus, Pough＇s ratio, Frantesvich ratio, Young＇s modulus, Poisson＇s ratio, and Debye temperature at equilibrium lattice constant and versus lattice constants are reported for the first time. The results indicate that the half-Heulser compounds CoCrZ （Z = S, Se, and Te） maintain the perfect half-metallic and mechanical stability within the lattice constants range of 5.18-5.43 A for CoCrS, 5.09-5.61 A for CoCrSe, and 5.17-6.42 A for CoCrTe, respectively.展开更多
设计一种特别的TiCoSb复合靶材,通过调节各元素在复合靶材上所占面积的大小,可以方便地调节薄膜的成分.采用这种靶材,利用直流磁控溅射和快速退火成功制备单一物相的多晶TiCoSb薄膜;采用X射线衍射(X-raydiffraction,XRD)和原子力显微镜(...设计一种特别的TiCoSb复合靶材,通过调节各元素在复合靶材上所占面积的大小,可以方便地调节薄膜的成分.采用这种靶材,利用直流磁控溅射和快速退火成功制备单一物相的多晶TiCoSb薄膜;采用X射线衍射(X-raydiffraction,XRD)和原子力显微镜(atomic force microscopy,AFM)分析TiCoSb薄膜的结构和表面形貌;利用Hall测试仪初步研究薄膜的电学性质.结果表明,所制备的TiCoSb薄膜对石英玻璃衬底具有良好的粘附力,薄膜均匀致密.经600℃,5 min退火的TiCoSb薄膜的结晶质量较好,薄膜的室温电导率为13.7 S/cm.展开更多
First-principles spin-polarized density functional theory （DFT） investigations of the structural, electronic, magnetic, and thermodynamics characteristics of the half-Heusler, CoMnTe and RuMnTe compounds are carried...First-principles spin-polarized density functional theory （DFT） investigations of the structural, electronic, magnetic, and thermodynamics characteristics of the half-Heusler, CoMnTe and RuMnTe compounds are carried out. Calculations are accomplished within a state of the art full-potential （FP） linearized （L） augmented plane wave plus a local orbital （APW ＋ lo） computational approach framed within DFT. The generalized gradient approximation （GGA） parameterized by Perdew, Burke, and Ernzerhof （PBE） is implemented as an exchange correlation functional as a part of the total energy calculation. From the analysis of the calculated electronic band structure as well as the density of states for both compounds, a strong hybridization between d states of the higher valent transition metal （TM） atoms （Co, Ru） and lower valent TM atoms of （Mn） is observed. Furthermore, total and partial density of states （PDOS） of the ground state and the results of spin magnetic moments reveal that these compounds are both stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the magnetic properties and half-metaliicity are crucial. It is worth noting that our computed results of the total spin magnetic moments, for CoMnTe equal to 4 ~tB and 3 p-B per unit cell for RuMnTe, nicely follow the rule μ2tot = Zt - 18. Using the quasi-harmonic Debye model, which considers the phononic effects, the effecs of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and heat capacity for these compounds are investigated for the first time.展开更多
The paper studies the propagation of Love waves in a non-homogeneous substratum over an initially stressed heterogeneous half-space. The dispersion equation of phase velocity is derived. The velocities of Love waves a...The paper studies the propagation of Love waves in a non-homogeneous substratum over an initially stressed heterogeneous half-space. The dispersion equation of phase velocity is derived. The velocities of Love waves are calculated numerically as a function of kH and presented in a number of graphs, where k is the wave number, and H is the thickness of the layer. The case of Gibson＇s half-space is also considered. It is observed that the speed of Love waves is finite in the vicinity of the surface of the half-space and vanishes as the depth increases for a particular wave number. It is also observed that an increase in compressive initial stresses causes decreases of Love waves velocity for the same frequency, and the tensile initial stress of small magnitude in the half-space causes increase of the velocity.展开更多
In this paper we introduce an extension of the half-normal distribution in order to model a great variety of non-negative data. Its hazard rate function can be decreasing or increasing, depending on its parameters. So...In this paper we introduce an extension of the half-normal distribution in order to model a great variety of non-negative data. Its hazard rate function can be decreasing or increasing, depending on its parameters. Some properties of this new distribution are presented. For example, we give a general expression for the moments and a stochastic representation. Also, the cumulative distribution function, the hazard rate function, the survival function and the quantile function can be easily evaluated. Maximum likelihood estimators can be computed by using numerical procedures. Finally, a real-life dataset has been presented to illustrate its applicability.展开更多
文摘Half-Heusler(HH)合金由于其本身具有较为优异的力学性能和高温热稳定性,已成为目前最具有应用前景的中高温热电材料之一。然而,其本身较高的本征晶格热导率阻碍了热电性能的进一步提升。本文以P型Zr Co Sb0.85Sn0.15合金为研究对象,基于同构合金化具有优异P型热电性能的(Nb0.8Ta0.2)0.8Ti0.2Fe Sb,通过磁悬浮熔炼和放电等离子烧结设计并制备出一种(Zr Co Sb0.85Sn0.15)1-x[(Nb0.8Ta0.2)0.8Ti0.2Fe Sb]x(x=0,0.2,0.3,0.4,0.5)高熵HH合金。微观组织分析表明,同构合金化这一策略引入了大量多尺度多衬度的第二相,这将有效增强对声子的散射。其中,当同构合金化含量为0.3时,晶格热导率在923 K时从Zr Co Sb0.85Sn0.15的4.72 W·m-1·K-1降至3.07 W·m-1·K-1,降低了35%。然而,由于多位点合金化元素间存在较为复杂的掺杂效果,使其电导率和塞贝克系数同时降低,最终导致热电优值存在一定的降低。本研究工作表明,高熵合金设计思想是一种降低HH热电合金晶格热导率的有力措施。
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11647133 and 11674113)the Natural Science Foundation of Hubei Province,China(Grant Nos.2017CFB740 and 2014CFB631)+1 种基金the Scientific Research Items Foundation of Hubei Educational Committee,China(Grant Nos.Q20141802,Q20161803,B2016091,and D20171803)Hubei Provincial Collaborative Innovation Center for Optoelectronics,China
文摘The electronic structures, magnetic properties, half-metallicity, and mechanical properties of half-Heulser compounds CoCrZ （Z = S, Se, and Te） were investigated using first-principles calculations within generalized gradient approximation based on the density function theory. The half-Heusler compounds show half-metallic properties with a half-metallic gap of 0.15 eV for CoCrS, 0.10 eV for CoCrSe, and 0.31 eV for CoCrTe at equilibrium lattice constant, respectively. The total magnetic moments are 3.00/-tB per formula unit, which agrees well with the Slater-Pauling rule. The half-metallicity, elastic constants, bulk modulus, shear modulus, Pough＇s ratio, Frantesvich ratio, Young＇s modulus, Poisson＇s ratio, and Debye temperature at equilibrium lattice constant and versus lattice constants are reported for the first time. The results indicate that the half-Heulser compounds CoCrZ （Z = S, Se, and Te） maintain the perfect half-metallic and mechanical stability within the lattice constants range of 5.18-5.43 A for CoCrS, 5.09-5.61 A for CoCrSe, and 5.17-6.42 A for CoCrTe, respectively.
文摘设计一种特别的TiCoSb复合靶材,通过调节各元素在复合靶材上所占面积的大小,可以方便地调节薄膜的成分.采用这种靶材,利用直流磁控溅射和快速退火成功制备单一物相的多晶TiCoSb薄膜;采用X射线衍射(X-raydiffraction,XRD)和原子力显微镜(atomic force microscopy,AFM)分析TiCoSb薄膜的结构和表面形貌;利用Hall测试仪初步研究薄膜的电学性质.结果表明,所制备的TiCoSb薄膜对石英玻璃衬底具有良好的粘附力,薄膜均匀致密.经600℃,5 min退火的TiCoSb薄膜的结晶质量较好,薄膜的室温电导率为13.7 S/cm.
基金financial support provided by the Deanship of Scientific Research at King Saud University for funding this work through research group project No: RPG-VPP-088
文摘First-principles spin-polarized density functional theory （DFT） investigations of the structural, electronic, magnetic, and thermodynamics characteristics of the half-Heusler, CoMnTe and RuMnTe compounds are carried out. Calculations are accomplished within a state of the art full-potential （FP） linearized （L） augmented plane wave plus a local orbital （APW ＋ lo） computational approach framed within DFT. The generalized gradient approximation （GGA） parameterized by Perdew, Burke, and Ernzerhof （PBE） is implemented as an exchange correlation functional as a part of the total energy calculation. From the analysis of the calculated electronic band structure as well as the density of states for both compounds, a strong hybridization between d states of the higher valent transition metal （TM） atoms （Co, Ru） and lower valent TM atoms of （Mn） is observed. Furthermore, total and partial density of states （PDOS） of the ground state and the results of spin magnetic moments reveal that these compounds are both stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the magnetic properties and half-metaliicity are crucial. It is worth noting that our computed results of the total spin magnetic moments, for CoMnTe equal to 4 ~tB and 3 p-B per unit cell for RuMnTe, nicely follow the rule μ2tot = Zt - 18. Using the quasi-harmonic Debye model, which considers the phononic effects, the effecs of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and heat capacity for these compounds are investigated for the first time.
文摘The paper studies the propagation of Love waves in a non-homogeneous substratum over an initially stressed heterogeneous half-space. The dispersion equation of phase velocity is derived. The velocities of Love waves are calculated numerically as a function of kH and presented in a number of graphs, where k is the wave number, and H is the thickness of the layer. The case of Gibson＇s half-space is also considered. It is observed that the speed of Love waves is finite in the vicinity of the surface of the half-space and vanishes as the depth increases for a particular wave number. It is also observed that an increase in compressive initial stresses causes decreases of Love waves velocity for the same frequency, and the tensile initial stress of small magnitude in the half-space causes increase of the velocity.
基金supported by Becas-Chile of the Chilean governmentsupported by Grant FONDECYT 1130375
文摘In this paper we introduce an extension of the half-normal distribution in order to model a great variety of non-negative data. Its hazard rate function can be decreasing or increasing, depending on its parameters. Some properties of this new distribution are presented. For example, we give a general expression for the moments and a stochastic representation. Also, the cumulative distribution function, the hazard rate function, the survival function and the quantile function can be easily evaluated. Maximum likelihood estimators can be computed by using numerical procedures. Finally, a real-life dataset has been presented to illustrate its applicability.
