Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies

The friction of surfaces moving relative to each other must derive from the atomic interaction at interfaces. However, recent experiments bring into question the fundamental understanding of this phenomenon. The analytic theories predict that most perfect clean incommensurate interfaces would produce no static friction, whereas commensurate aligned surfaces would have very high friction. In contrast recent experiments show that the static friction coefficient between clean but 45° misoriented Ni(001) surfaces is only a factor of 4 smaller than for the aligned surfaces (θ∼0°) and clearly does not vanish (θ is defined as the rotation angle between the relative crystallographic orientations of two parallel surfaces). To understand this friction anisotropy and the difference between analytic theory and experiment, we carried out a series of nonequilibrium molecular dynamics simulations at 300 K for sliding of Ni(001)/Ni(001) interfaces under a constant shear force. Our molecular dynamics calculations on interfaces with the top layer roughed (and rms roughness of 0.8 Å) lead to the static frictional coefficients in good agreement with the corresponding experimental data. On the other hand, perfect smooth surfaces (rms roughness of 0 Å) lead to a factor of 34–330 decreasing of static friction coefficients for misaligned surfaces, a result more consistent with the analytic theories. This shows that the major source of the discrepancy is that small amounts of roughness dramatically increase the friction on incommensurate surfaces, so that misaligned directions are comparable to aligned directions

High Capacity Silicon Electrodes with Nafion as Binders for Lithium-Ion Batteries

Silicon is capable of delivering a high theoretical specific capacity of 3579 mAh g−1 which is about 10 times higher than that of the state-of-the-art graphite based negative electrodes for lithium-ion batteries. However, the poor cycle life of silicon electrodes, caused by the large volumetric strain during cycling, limits the commercialization of silicon electrodes. As one of the essential components, the polymeric binder is critical to the performance and durability of lithium-ion batteries as it keeps the integrity of electrodes, maintains conductive path and must be stable in the electrolyte. In this work, we demonstrate that electrodes consisting of silicon nanoparticles mixed with commercially available Nafion and ion-exchanged Nafion can maintain a high specific capacity over 2000 mAh g−1 cycled between 1.0 V and 0.01 V. For comparison, the capacity of electrodes made of the same silicon nanoparticles mixed with a traditional binder, polyvinylidene fluoride (PVDF), fades rapidly. In addition, stable cycling at 1C rate for more than 500 cycles is achieved by limiting the lithiation capacity to 1200 mAh g−1

General Method to Predict Voltage-Dependent Ionic Conduction in a Solid Electrolyte Coating on Electrodes

Understanding the ionic conduction in solid electrolytes in contact with electrodes is vitally important to many applications, such as lithium ion batteries. The problem is complex because both the internal properties of the materials (e.g., electronic structure) and the characteristics of the externally contacting phases (e.g., voltage of the electrode) affect defect formation and transport. In this paper, we developed a method based on density functional theory to study the physics of defects in a solid electrolyte in equilibrium with an external environment. This method was then applied to predict the ionic conduction in lithium fluoride (LiF), in contact with different electrodes which serve as reservoirs with adjustable Li chemical potential (μLi) for defect formation. LiF was chosen because it is a major component in the solid electrolyte interphase (SEI) formed on lithium ion battery electrodes. Seventeen possible native defects with their relevant charge states in LiF were investigated to determine the dominant defect types on various electrodes. The diffusion barrier of dominant defects was calculated by the climbed nudged elastic band method. The ionic conductivity was then obtained from the concentration and mobility of defects using the Nernst-Einstein relationship. Three regions for defect formation were identified as a function of μLi: (1) intrinsic, (2) transitional, and (3) p-type region. In the intrinsic region (high μLi, typical for LiF on the negative electrode), the main defects are Schottky pairs and in the p-type region (low μLi, typical for LiF on the positive electrode) are Li ion vacancies. The ionic conductivity is calculated to be approximately 10−31 S cm−1 when LiF is in contact with a negative electrode but it can increase to 10−12 S cm−1 on a positive electrode. This insight suggests that divalent cation (e.g., Mg2+) doping is necessary to improve Li ion transport through the engineered LiF coating, especially for LiF on negative electrodes. Our results provide an understanding of the influence of the environment on defect formation and demonstrate a linkage between defect concentration in a solid electrolyte and the voltage of the electrode

Liquid Metal Electrodes for Rechargeable Batteries

An electrode for a lithium ion battery includes a liquid metal having a melting point that is below the operating temperature of the battery, which transforms from a liquid to a solid during lithiation, and wherein the liquid metal transforms from a solid to a liquid during delithiation

Rapid Characterization of Local Shape Memory Properties Through Indentation

Shape memory alloys (SMAs) have the ability to show large recoverable shape changes upon temperature, stress or magnetic field cycling. Their shape memory, material and magnetic properties (e.g. transformation temperatures, strain, saturation magnetization and strength) determine their prospects for applications from small-scale microelectromechanical systems to large scale aerospace and biomedical systems. It should be noted that properties of SMAs are highly temperature dependent. Generally, the conventional mechanical characterization methods (e.g, tension, compression, and torsion) are used on bulk samples of SMAs to determine those properties. In this article, it will be shown that indentation technique can be used as an alternative rapid method to determine some of the important shape memory properties of SMAs. Indentation response of a high-temperature NiTiHf alloy was determined as a function of temperature. A clear relationship between the work recoverable ratio and transformation temperatures, superelastic and plastic behavior was observed. This work shows that indentation response can be used to measure local superelasticity response, determine phase transformation temperatures and reveal the temperature intervals of the deformation mechanisms of shape memory alloys

A Non-Destructive Method for Measuring the Mechanical Properties of Ultrathin Films Prepared by Atomic Layer Deposition

The mechanical properties of ultrathin films synthesized by atomic layer deposition (ALD) are critical for the liability of their coated devices. However, it has been a challenge to reliably measure critical properties of ALD films due to the influence from the substrate. In this work, we use the laser acoustic wave (LAW) technique, a non-destructive method, to measure the elastic properties of ultrathin Al2O3 films by ALD. The measured properties are consistent with previous work using other approaches. The LAW method can be easily applied to measure the mechanical properties of various ALD thin films for multiple applications

Application of Cross-Linked Polyborosiloxanes and Organically Modified Boron Silicate Binders in Silicon-Containing Anodes for Lithium-Ion Batteries

To determine the effect of cross-linking in polymer binders on gravimetric capacity and retention in charge/discharge cycling of lithium-ion batteries containing silicon anodes, polymers with a varied chemiophysical characters have been studied as electrode binders. Here we report the utilization of cross-linked polyborosiloxanes and a boron-modified organosilicate as binders for nanoparticulate silicon-containing anodes for lithium-ion batteries. We show that highly cross-linked binders enable a large degree of capacity to be accessed and that capacity retention is greater when the electrodes are cycled in half cells. More extensive analysis of the boron-modified organosilicate is further explored

Chemically Stable Artificial SEI for Li-Ion Battery Electrodes

The importance of coating\u27s chemical stability in lithium-ion batteries has been demonstrated by this study. It is well known that the mechanical properties determine the cycle life, and chemical stability or chemical degradation rate determines the calendar life. In this study, we used HfO2 coatings prepared by atomic layer deposition as an example to show the chemical stability of the coatings for lithium ion battery electrodes