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

Preceramic polymers were proposed over 30 years ago as precursors for the fabrication of mainly Si-based advanced ceramics, generally denoted as polymer-derived ceramics (PDCs). The polymer to ceramic transformation process enabled significant technological breakthroughs in ceramic science and technology, such as the development of ceramic fibers, coatings, or ceramics stable at ultrahigh temperatures (up to 2000°C) with respect to decomposition, crystallization, phase separation, and creep. In recent years, several important advances have been achieved such as the discovery of a variety of functional properties associated with PDCs. Moreover, novel insights into their structure at the nanoscale level have contributed to the fundamental understanding of the various useful and unique features of PDCs related to their high chemical durability or high creep resistance or semiconducting behavior. From the processing point of view, preceramic polymers have been used as reactive binders to produce technical ceramics, they have been manipulated to allow for the formation of ordered pores in the meso-range, they have been tested for joining advanced ceramic components, and have been processed into bulk or macroporous components. Consequently, possible fields of applications of PDCs have been extended significantly by the recent research and development activities. Several key engineering fields suitable for application of PDCs include high-temperature-resistant materials (energy materials, automotive, aerospace, etc.), hard materials, chemical engineering (catalyst support, food- and biotechnology, etc.), or functional materials in electrical engineering as well as in micro/nanoelectronics. The science and technological development of PDCs are highly interdisciplinary, at the forefront of micro- and nanoscience and technology, with expertise provided by chemists, physicists, mineralogists, and materials scientists, and engineers. Moreover, several specialized industries have already commercialized components based on PDCs, and the production and availability of the precursors used has dramatically increased over the past few years. In this feature article, we highlight the following scientific issues related to advanced PDCs research: (1) General synthesis procedures to produce silicon-based preceramic polymers.
(2) Special microstructural features of PDCs.
(3) Unusual materials properties of PDCs, that are related to their unique nanosized microstructure that makes preceramic polymers of great and topical interest to researchers across a wide spectrum of disciplines.
(4) Processing strategies to fabricate ceramic components from preceramic polymers.
(5) Discussion and presentation of several examples of possible real-life applications that take advantage of the special characteristics of preceramic polymers. Note: In the past, a wide range of specialized international symposia have been devoted to PDCs, in particular organized by the American Ceramic Society, the European Materials Society, and the Materials Research Society. Most of the reviews available on PDCs are either not up to date or deal with only a subset of preceramic polymers and ceramics (e.g., silazanes to produce SiCN-based ceramics). Thus, this review is focused on a large number of novel data and developments, and contains materials from the literature but also from sources that are not widely available.

Polymer-Derived Ceramics: 40 Years of Research and Innovation in Advanced Ceramics

Along with extensive research on the three-dimensional (3D) printing of polymers and metals, 3D printing of ceramics is now the latest trend to come under the spotlight. The ability to fabricate ceramic components of arbitrarily complex shapes has been extremely challenging without 3D printing. This review focuses on the latest advances in the 3D printing of ceramics and presents the historical origins and evolution of each related technique. The main technical aspects, including feedstock properties, process control, post-treatments and energy source–material interactions, are also discussed. The technical challenges and advice about how to address these are presented. Comparisons are made between the techniques to facilitate the selection of the best ones in practical use. In addition, representative applications of the 3D printing of various types of ceramics are surveyed. Future directions are pointed out on the advancement on materials and forming mechanism for the fabrication of high-performance ceramic components.

3D printing of ceramics: A review

https://zenodo.org/record/1197134/files/Elsevier%20paper-AAM-20180302.pdf

Silicon based lithium-ion battery anodes: A chronicle perspective review

The extremely high melting point of many ceramics adds challenges to additive manufacturing as compared with metals and polymers. Because ceramics cannot be cast or machined easily, three-dimensional (3D) printing enables a big leap in geometrical flexibility. We report preceramic monomers that are cured with ultraviolet light in a stereolithography 3D printer or through a patterned mask, forming 3D polymer structures that can have complex shape and cellular architecture. These polymer structures can be pyrolyzed to a ceramic with uniform shrinkage and virtually no porosity. Silicon oxycarbide microlattice and honeycomb cellular materials fabricated with this approach exhibit higher strength than ceramic foams of similar density. Additive manufacturing of such materials is of interest for propulsion components, thermal protection systems, porous burners, microelectromechanical systems, and electronic device packaging.

Additive manufacturing of polymer-derived ceramics

This review presents the synthesis, characterization techniques, processing and potential applications of silicon-based ceramic materials derived from organosilicon polymers. The Si-ceramics are prepared by thermolysis of molecular precursors. The influence of the initial molecular structure of the precursor on the properties of the final ceramic material and its applications is discussed. The thermolytic decomposition of suitable Si-based polymers provides materials which are denoted as polymer-derived ceramics (PDCs). In particular, this procedure is a promising method for the preparation of ternary and multinary silicon-based ceramics in the system SiCNO. There is no other synthetic approach known to produce e.g. SiCO or SiCN based ceramics. In the case of PDCs route, common preceramic polymers are poly(organosilazanes), poly(organosilylcarbodiimides) and poly(organosiloxanes). One basic advantage of the PDC route is that the materials can be easily shaped in form of fibers, layers or bulk composite materials by applying processing techniques established in the plastic industry. The PDCs in general exhibit enhanced thermomechanical properties, i.e., temperature stabilities up to approximately 1500°C. Recent investigations have shown that in some cases the high temperature stability in terms of decomposition and/or crystallization can be increased even up to 2000°C if the preceramic polymer contains some amount of boron. The composition and microstructure of the PDC are a result of the molecular structure of the preceramic polymer. Therefore, the observed differences in the macroscopic properties are also closely related to the variation of composition and solid state structure of these materials.

ポリマーから誘導されたケイ素系セラミックス ─合成・性質・応用に関する総説─

Silicon-Based Polymer-Derived Ceramics: Synthesis Properties and Applications-A Review: Dedicated to Prof. Dr. Fritz Aldinger on the occasion of his 65th birthday@@@Dedicated to Prof. Dr. Fritz Aldinger on the occasion of his 65th birthday

The complex nanodomain structure and energetic features of polymer-derived SiCN and SiOC ceramics have been investigated by multinuclear 1D and 2D solid-state NMR, micro-Raman, SAXS, XRD, HRTEM and oxidative high temperature oxide melt solution calorimetry, respectively. Structural models consistent with all these lines of evidence put emphasis on interconnected fractal domains stabilized by the mixed-bond-structure and interface bonding between nanodomains. The structural and thermodynamic role of hydrogen in the stabilization of interfacial bonding between the nanodomains in polysilylcarbodiimide-derived SiCN is reported as well.

Polymer-derived SiCN and SiOC ceramics – structure and energetics at the nanoscale

This review presents the synthesis, characterization techniques, processing and potential applications of silicon-based ceramic materials derived from organosilicon polymers. The Si-ceramics are prepared by thermolysis of molecular precursors. The influence of the initial molecular structure of the precursor on the properties of the final ceramic material and its applications is discussed. The thermolytic decomposition of suitable Si-based polymers provides materials which are denoted as polymer-derived ceramics (PDCs). In particular, this procedure is a promising method for the preparation of ternary and multinary silicon-based ceramics in the system SiCNO. There is no other synthetic approach known to produce e.g. SiCO or SiCN based ceramics. In the case of PDCs route, common preceramic polymers are poly(organosilazanes), poly (organosilylcarbodiimides) and poly (organosiloxanes). One basic advantage of the PDC route is that the materials can be easily shaped in form of fibers, layers or bulk composite materials by applying processing techniques established in the plastic industry. The PDCs in general exhibit enhanced thermomechanical properties, i.e., temperature stabilities up to approximately 1500°C. Recent investigations have shown that in some cases the high temperature stability in terms of decomposition and/or crystallization can be increased even up to 2000°C if the preceramic polymer contains some amount of boron. The composition and microstructure of the PDC are a result of the molecular structure of the preceramic polymer. Therefore, the observed differences in the macroscopic properties are also closely related to the variation of composition and solid state structure of these materials.

Silicon-based polymer-derived ceramics: Synthesis properties and applications-A review : Dedicated to Prof. Dr. Fritz aldinger on the occasion of his 65th birthday

Gabriela Mera

Papers

Polymer-Derived Ceramics: 40 Years of Research and Innovation in Advanced Ceramics

ポリマーから誘導されたケイ素系セラミックス ─合成・性質・応用に関する総説─

Silicon-Based Polymer-Derived Ceramics: Synthesis Properties and Applications-A Review: Dedicated to Prof. Dr. Fritz Aldinger on the occasion of his 65th birthday@@@Dedicated to Prof. Dr. Fritz Aldinger on the occasion of his 65th birthday

Polymer-derived SiCN and SiOC ceramics – structure and energetics at the nanoscale

Silicon-based polymer-derived ceramics: Synthesis properties and applications-A review : Dedicated to Prof. Dr. Fritz aldinger on the occasion of his 65th birthday