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

Calculations of the impact of friction and wear on energy consumption, economic expenditure, and CO2 emissions are presented on a global scale. This impact study covers the four main energy consuming sectors: transportation, manufacturing, power generation, and residential. Previously published four case studies on passenger cars, trucks and buses, paper machines and the mining industry were included in our detailed calculations as reference data in our current analyses. The following can be concluded:

 Fifty years ago, wear and wear-related failures were a major concern for UK industry and their mitigation was considered to be the major contributor to potential economic savings by as much as 95% in ten years by the development and deployment of new tribological solutions. The corresponding estimated savings are today still of the same orders but the calculated contribution to cost reduction is about 74% by friction reduction and to 26% from better wear protection. Overall, wear appears to be more critical than friction as it may result in catastrophic failures and operational breakdowns that can adversely impact productivity and hence cost.

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Influence of tribology on global energy consumption, costs and emissions

BACKGROUNDMetallic components are the cornerstone of modern industries such as aviation, aerospace, automobile manufacturing, and energy production. The stringent requirements for high-performance metallic components impede the optimization of materials selection and manufacturing. Laser-based additive manufacturing (AM) is a key strategic technology for technological innovation and industrial sustainability. As the number of applications increases, so do the scientific and technological challenges. Because laser AM has domain-by-domain (e.g., point-by-point, line-by-line, and layer-by-layer) localized forming characteristics, the requisite for printing process and performance control encompasses more than six orders of magnitude, from the microstructure (nanometer- to micrometer-scale) to macroscale structure and performance of components (millimeter- to meter-scale). The traditional route of laser-metal AM follows a typical “series mode” from design to build, resulting in a cumbersome trial-and-error methodology that creates challenges for obtaining high-performance goals.ADVANCESWe propose a holistic concept of material-structure-performance integrated additive manufacturing (MSPI-AM) to cope with the extensive challenges of AM. We define MSPI-AM as a one-step AM production of an integral metallic component by integrating multimaterial layout and innovative structures, with an aim to proactively achieve the designed high performance and multifunctionality. Driven by the performance or function to be realized, the MSPI-AM methodology enables the design of multiple materials, new structures, and corresponding printing processes in parallel and emphasizes their mutual compatibility, providing a systematic solution to the existing challenges for laser-metal AM. MSPI-AM is defined by two methodological ideas: “the right materials printed in the right positions” and “unique structures printed for unique functions.” The increasingly creative methods for engineering both micro- and macrostructures within single printed components have led to the use of AM to produce more complicated structures with multimaterials. It is now feasible to design and print multimaterial components with spatially varying microstructures and properties (e.g., nanocomposites, in situ composites, and gradient materials), further enabling the integration of functional structures with electronics within the volume of a laser-printed monolithic part. These complicated structures (e.g., integral topology optimization structures, biomimetic structures learned from nature, and multiscale hierarchical lattice or cellular structures) have led to breakthroughs in both mechanical performance and physical/chemical functionality. Proactive realization of high performance and multifunctionality requires cross-scale coordination mechanisms (i.e., from the nano/microscale to the macroscale).OUTLOOKOur MSPI-AM continues to develop into a practical methodology that contributes to the high performance and multifunctionality goals of AM. Many opportunities exist to enhance MSPI-AM. MSPI-AM relies on a more digitized material and structure development and printing, which could be accomplished by considering different paradigms for AM materials discovery with the Materials Genome Initiative, standardization of formats for digitizing materials and structures to accelerate data aggregation, and a systematic printability database to enhance autonomous decision-making of printers. MSPI-oriented AM becomes more intelligent in processes and production, with the integration of intelligent detection, sensing and monitoring, big-data statistics and analytics, machine learning, and digital twins. MSPI-AM further calls for more hybrid approaches to yield the final high-performance/multifunctional achievements, with more versatile materials selection and more comprehensive integration of virtual manufacturing and real production to navigate more complex printing. We hope that MSPI-AM can become a key strategy for the sustainable development of AM technologies. Download high-res image Open in new tab Download PowerpointMaterial-structure-performance integrated additive manufacturing (MSPI-AM).Versatile designed materials and innovative structures are simultaneously printed within an integral metallic component to yield high performance and multifunctionality, integrating in parallel the core elements of material, structure, process, and performance and a large number of related coupling elements and future potential elements to enhance the multifunctionality of printed components and the maturity and sustainability of laser AM technologies.

Material-structure-performance integrated laser-metal additive manufacturing.

https://hal.archives-ouvertes.fr/hal-01802145/document

Modeling and simulation in tribology across scales: An overview

Carbon nanomaterials in tribology

Reactivity of Diazonium Salts on Single- and Multilayer MoS2 on Au(111)

Refractory alloys often possess superior thermomechanical properties compared to conventional materials, such as steels, Ni-based superalloys, and Ti alloys, especially in high-temperature environments. While these materials promise to revolutionize numerous industries, significant hurdles remain for insertion into applications due to an incomplete understanding of structure-property relationships and conventional processing challenges. We explore laser-based additive manufacturing (AM) to construct refractory alloys consisting of combinations of Mo, Nb, Ta, and Ti with systematically increasing compositional complexity. Microstructure, composition, and hardness of the AM-processed alloys were characterized. Results are discussed in the context of pairing additive manufacturing with refractory metals to enable next-generation alloys.

Nicolas Argibay

Papers

Reactivity of Diazonium Salts on Single- and Multilayer MoS2 on Au(111)

Characterization of Refractory Alloys Produced by Laser Additive Manufacturing

Evidence of twinning-induced plasticity (TWIP) and ultrahigh hardness in additively-manufactured near-eutectic Ni–Nb