Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Perovskite lead-free dielectrics for energy storage applications

The demand for dielectric capacitors with higher energy-storage capability is increasing for power electronic devices due to the rapid development of electronic industry. Existing dielectrics for high-energy-storage capacitors and potential new capacitor technologies are reviewed toward realizing these goals. Various dielectric materials with desirable permittivity and dielectric breakdown strength potentially meeting the device requirements are discussed. However, some significant limitations for current dielectrics can be ascribed to their low permittivity, low breakdown strength, and high hysteresis loss, which will decrease their energy density and efficiency. Thus, the implementation of dielectric materials for high-energy-density applications requires the comprehensive understanding of both the materials design and processing. The optimization of high-energy-storage dielectrics will have far-reaching impacts on the sustainable energy and will be an important research topic in the near future.

Homogeneous/Inhomogeneous-Structured Dielectrics and their Energy-Storage Performances.

With the fast development of the power electronics, dielectric materials with high energy-storage density, low loss, and good temperature stability are eagerly desired for the potential application in advanced pulsed capacitors. Based on the physical principals, the materials with higher saturated polarization, smaller remnant polarization, and higher electrical breakdown field are the most promising candidates. According to this rule, so far, four kinds of materials, namely antiferroelectrics, dielectric glass-ceramics, relaxor ferroelectric and polymer-based ferroelectrics are thought to be more likely used in next-generation pulsed capacitors, and have been widely studied. Thus, this review serves to give an overall summary on the state-of-the-art progress on electric energy-storage performance in these materials. Moreover, some general future prospects are also provided from the existed theoretical and experimental results in this work, in order to propel their application in practice.

https://www.worldscientific.com/doi/pdf/10.1142/S2010135X13300016

A review on the dielectric materials for high energy-storage application

Crystallographic texturing of polycrystalline ferroelectric ceramics offers a means of achieving significant enhancements in the piezoelectric response. Templated grain growth (TGG) enables the fabrication of textured ceramics with single crystal-like properties, as well as single crystals. In TGG, nucleation and growth of the desired crystal on aligned single crystal template particles results in an increased fraction of oriented material with heating. To facilitate alignment during forming, template particles must be anisometric in shape. To serve as the preferred sites for epitaxy and subsequent oriented growth of the matrix, the template particles need to be single crystal and chemically stable up to the growth temperature. Besides templating the growth process, the template particles may also serve as seed sites for phase formation of a reactive matrix. This process, referred to as Reactive TGG (RTGG), has been used to obtain highly oriented Pb(Mg1/3Nb2/3)O3-PbTiO3, Sr0.53Ba0.47Nb2O6, and (N...

Templated Grain Growth of Textured Piezoelectric Ceramics

Barium strontium titanate glass-ceramics were successfully produced with one major crystalline phase when Al2O3 was added to the melt. A dielectric constant of 1000 and a breakdown strength of 800 kV/cm was achieved; however the energy density was only measured to be 0.3–0.9 J/cm3. These energy density values were lower than anticipated due to the presence of dendrites and pores in the microstructure. Using BaF2 as a refining agent improved the microstructure and doubled the energy density for BST 80/20 samples. However, no refining agent reduced the increasing amount of hysteresis that developed with increasing applied electric field. This phenomenon is believed to be due to interfacial polarization.

Glass-ceramics of barium strontium titanate for high energy density capacitors

An extended hardness limit in bulk nanoceramics

Modeling 3D Microstructure and Ion Transport in Porous Li-Ion Battery Electrodes

Reducing the grain size of metals and ceramics can significantly increase strength and hardness, a phenomenon described by the Hall–Petch relationship. The many studies on the Hall–Petch relationship in metals reveal that when the grain size is reduced to tens of nanometers, this relationship breaks down. However, experimental data for nanocrystalline ceramics are scarce, and the existence of a breakdown is controversial. Here we show the Hall–Petch breakdown in nanocrystalline ceramics by performing indentation studies on fully dense nanocrystalline ceramics fabricated with grain sizes ranging from 3.6 to 37.5 nm. A maximum hardness occurs at a grain size of 18.4 nm, and a negative (or inverse) Hall–Petch relationship reduces the hardness as the grain size is decreased to around 5 nm. At the smallest grain sizes, the hardness plateaus and becomes insensitive to grain size change. Strain rate studies show that the primary mechanism behind the breakdown, negative, and plateau behavior is not diffusion-base...

Below the Hall–Petch Limit in Nanocrystalline Ceramics

Barium strontium titanate (BST) has been targeted as one potential ferroelectric glass–ceramic for high-energy density dielectric materials. Previous testing has shown that the dielectric constant of these materials was as high as 1000 and the dielectric breakdown strength up to 800 kV/cm. This did not, however, result in exceptional energy density (∼0.90 J/cc). In order to increase overall energy density refining agents can be added to the melt, but the nucleation and growth of the ceramic particles can also play a role. Therefore, in this study the crystallization kinetics were studied to more fully understand how BST phase forms so that the optimal energy density could be obtained. It was determined that the activation energy of the crystallization of BST 70/30 glass–ceramic is approximately 430 kJ/mol which is close to the dissociation energy of Si–O bonds. The Avrami parameter was found to be ∼3 meaning that three-dimensional growth is dominant and the mechanism of growth was interface controlled.

Edward P. Gorzkowski

Papers

Glass-ceramics of barium strontium titanate for high energy density capacitors

An extended hardness limit in bulk nanoceramics

Modeling 3D Microstructure and Ion Transport in Porous Li-Ion Battery Electrodes

Below the Hall–Petch Limit in Nanocrystalline Ceramics

Effect of Additives on the Crystallization Kinetics of Barium Strontium Titanate Glass–Ceramics