Abstract
Material irradiation effect plays an important role in material science. However, it is lack of high-throughput irradiation facility and process of evolution and development, which lead to lack of basic scientific theory about atomic scale materials design and development guidance. High-performance computing for simulation makes deeply understanding of micro-level-material possible. In this paper, a new data structure is proposed for the parallel simulation of metal materials evolution with crystal structure under irradiation defects. Compared with LAMMPS and IMD, which are two popular molecular dynamic simulation versions, our method takes much less memory on multi-core clusters.
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Acknowledgements
The research is partially supported by Natural Science Foundation of China under Grant No. 61303050, the Hi-Tech Research and Development Program (863) of China No. 2015AA01A303 and the Youth Innovation Promotion Association, CAS (2015375).
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Bai, H., Hu, C., He, X., Zhang, B., Wang, J. (2016). Crystal MD: Molecular Dynamic Simulation Software for Metal with BCC Structure. In: Chen, W., et al. Big Data Technology and Applications. BDTA 2015. Communications in Computer and Information Science, vol 590. Springer, Singapore. https://doi.org/10.1007/978-981-10-0457-5_23
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DOI: https://doi.org/10.1007/978-981-10-0457-5_23
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