Grain boundaries (GBs) in metals usually increase electrical resistivity due to their distinct atomic arrangement compared to the grain interior. While the GB structure has a crucial influence on the electrical properties, its relationship with resistivity is poorly understood. Here, we perform a systematic study on the resistivity and structure relationship in Cu tilt GBs, employing high resolution in-situ electrical measurements coupled with atomic structure analysis of the GBs. Excess volume and energies of selected GBs are calculated using molecular dynamics simulations. We find a consistent relation between the coincidence site lattice (CSL) type of the GB and its resistivity. The most resistive GBs are high range of low-angle GBs (misorientation 14 to 18 degrees) with twice the resistivity of high angle tilt GBs, due to the high dislocation density and corresponding strain fields. Regarding the atomistic structure, GB resistivity approximately correlates with the GB excess volume. Moreover, we show that GB curvature increases resistivity by about 80%, while phase variations and defects within the same CSL type do not considerably change it.
Saturation and negative temperature coefficient of electrical resistivity in liquid iron-sulfur alloys at high densities from first principles calculations
We report the magnetic properties, electrical resistivity, and Vickers microhardness of as-cast and annealed high-entropy alloys (HEAs) FeCoNiPd and FeCoNiPt with the face-centered cubic structure. The heat treatment at 800 $^{\circ}$C does not largely affect the physical properties in each HEA. The values of the Curie temperature and the saturation moment at 50 K are 955 K and 1.458 $μ_\mathrm{B}$/f.u. for the annealed FeCoNiPd, and 851 K and 1.456 $μ_\mathrm{B}$/f.u. for the annealed FeCoNiPt, respectively. Each HEA is a soft ferromagnet and shows metallic resistivity. The electronic structu…
Based on the first-principles calculations, we study the electron-phonon scattering effect on the resistivity in the zirconium dichalcogenides, $\text{Zr}_{}\text{S}_{2}$ and $\text{Zr}_{}\text{Se}_{2}$, whose electronic band structures possess multiple valleys at conduction band minimum. The computed resistivity exhibits non-linear temperature dependence, especially for $\text{Zr}_{}\text{S}_{2}$, which is also experimentally observed on some TMDCs such as $\text{Ti}_{}\text{S}_{2}$ and $\text{Zr}_{}\text{Se}_{2}$. By performing the decomposition of the contributions of scattering processes, …
Achieving a combination of high mechanical strength and high electrical conductivity in low-weight Al alloys requires a full understanding of the relationships between nanoscaled features and physical properties. Grain boundary strengthening through grain size reduction offers some interesting possibilities but is limited by thermal stability issues. Zener pinning by stable nanoscaled particles or grain boundary segregation are well-known strategies for stabilizing grain boundaries. In this study, the Al-Ca system has been selected to investigate the way segregation affects the combination of …
COMSOL Multiphysics software is used to describe the behavior of the electrical resistivity of several samples with rectangular shape typically used in the Montgomery method. The simulation data obtained using four isotropic conductors allowed us to understand in detail the behavior of the electric potential and electric field of the samples. The results provide an analytical method which can substitute the four-probe method with much more simplicity and precision.
Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles
European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain（欧洲理论光谱设施，凝聚态物质与纳米科学研究所，天主教鲁汶大学）；Scientific Computing Department, Science and Technology Facilities Council, UK Research and Innovation, Daresbury Laboratory（科学与工程设施理事会英国研究与创新达尔斯伯里实验室科学计算部）；Département de Physique et Institut Courtois, Université de Montréal（蒙特利尔大学物理系与库瓦托瓦研究所）；Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science（魏茨曼科学研究所分子化学与材料科学系）；WEL Research Institute（WEL研究所）
Electrical transport properties of bulk Ni$_{c}$Fe$_{1-c}$ alloys and related spin-valve systems
在Kubo-Greenwood形式主义，我们使用完全相对论，自旋极化，屏蔽Korringa-Kohn-Rostoker方法与层状系统的相干势近似一起计算坡莫合金系列Ni $_{c}$ Fe $_{1-c}$的电阻率。我们能够再现整个系列的电阻率的变化，特别是在结构相变从bcc到fcc附近的不连续行为。电阻率的绝对值在实验数据的两倍之内。此外，巨磁电阻的一系列坡莫合金为基础的自旋阀结构的估计，我们能够再现的趋势和原型自旋阀结构上观察到的值。
We report the electrical resistivity, thermoelectric power, and thermal conductivity of single-crystalline and sintered samples of the 5d pyrochlore oxide CsW2O6. The electrical resistivity of the single crystal is 3 mohm cm at 295 K and gradually increases with decreasing temperature above 215 K (Phase I). The thermoelectric power of the single-crystalline and sintered samples shows a constant value of approximately -60 uV K-1 in Phase I. These results reflect that the electron conduction by W 5d electrons in Phase I is incoherent and in the hopping regime, although a band gap does not open a…
Fabrication and characterization of single-crystalline CoSn (10-10) kagome metal thin films for interconnect applications: structure and anisotropic electrical resistivity
We have investigated the Vanadium- (V) substituted Ni-Zn-Co ferrites where the samples were prepared using solid-state reaction technique. The impact of V5+ substitution on the structural, magnetic, dielectric and electrical properties of Ni-Zn-Co ferrites has been studied. XRD analysis confirmed the formation of a single-phase cubic spinel structure. The lattice constants have been calculated both theoretically and experimentally along with other structural parameters such as bulk density, X-ray density and porosity. The FESEM images are taken to study the surface morphology. FTIR measurement…
Science-driven design of future thermoelectric materials requires a deep understanding of the fundamental relationships between microstructure and transport properties. Grain boundaries in polycrystalline materials influence the thermoelectric performance through the scattering of phonons or the trapping of electrons due to space-charge effects. Yet, the current lack of careful investigations on grain boundary-associated features hinders further optimization of properties. Here, we study n-type NbCo1-xPtxSn half-Heusler alloys, which were synthesized by ball milling and spark plasma sintering …
We have revealed the decisive role of grain-boundary-induced strain fields in electron scattering in polycrystalline graphene. To this end, we have formulated the model based on Boltzmann transport theory which properly takes into account the microscopic structure of grain boundaries (GB) as a repeated sequence of heptagon-pentagon pairs. The effect of strain field is described within the deformation potential theory. For comparison, we consider the scattering due to electrostatic potential of charged grain boundary. We show that at naturally low GB charges the deformation potential scattering…
Magnetic and magnetoresistance behavior of Tb7Rh3, an intermetallic compound with a negative temperature coefficient of electrical resistivity in the paramagnetic state, and Paramagnetic Giant Magnetoresistance Phenomenon
直流磁化，电和磁电阻和热容量测量（2-300 K）的结果Tb 7 Rh 3，在Th 7 Fe 3型六方结构结晶，报告。在这种化合物中，磁有序集在约90 K，在低温下具有额外的转变，并且电阻率（R）的温度系数dR/dT在顺磁状态下在很宽的温度范围内为负。磁化结果表明，该化合物在磁场-温度相图中具有丰富的特征。主要强调的一点是，顺磁状态下的dR/dT的符号可以通过施加磁场而逐渐改变。结果，除了在磁有序状态下的巨磁阻行为之外，磁阻（MR）的幅度即使在室温附近（远高于磁有序温度）也相当大。与该系列的其他重稀土元素类似，这类化合物可以被归类为顺磁性巨磁阻系统。一种新的理论方法是必要的，以了解这一现象。
