Electronic structures in two kinds of boron structures are investigated by the first-principle density func- tional theory （DFT） calculations. One structure is from theoretical prediction, and the other is from expe...Electronic structures in two kinds of boron structures are investigated by the first-principle density func- tional theory （DFT） calculations. One structure is from theoretical prediction, and the other is from experimental in- vestigation. Binding energy calculations suggest that the boron structure designed from theory is more stable than that made by experiment. Elastic constants calculations show that both structures are mechanically stable. The electronic structure results show that the theoretical designed structure exhibits semi-metal behavior, while the other structure exhibits metMlic character. No magnetic phenomenal is discovered from them. All the calculations are carried out by the first principles calculation through the MatC1oud platform, which is developed by our research group.展开更多
The fundamental idea of materials genome initiative is the integration of computing platform,experimental platform,and data platform to speed up the material innovation hence reduce time and cost.This paper describes ...The fundamental idea of materials genome initiative is the integration of computing platform,experimental platform,and data platform to speed up the material innovation hence reduce time and cost.This paper describes the basic concept of building an integrated computational platform and data platform for material innovation from the perspective of high-throughput simulation and materials knowledge management.The material data platform that can integrate material database,heterogeneous material data,various scripts,and open-source material simulation code together is particularly discussed.Taking metallic materials as an example,a brief introduction to metallic materials data management is given,and how to manage the semi-structure and unstructured iron and steel material data is also presented.展开更多
基金Supported by National Natural Science Foundation of China under Grant No.11547177
文摘Electronic structures in two kinds of boron structures are investigated by the first-principle density func- tional theory （DFT） calculations. One structure is from theoretical prediction, and the other is from experimental in- vestigation. Binding energy calculations suggest that the boron structure designed from theory is more stable than that made by experiment. Elastic constants calculations show that both structures are mechanically stable. The electronic structure results show that the theoretical designed structure exhibits semi-metal behavior, while the other structure exhibits metMlic character. No magnetic phenomenal is discovered from them. All the calculations are carried out by the first principles calculation through the MatC1oud platform, which is developed by our research group.
基金partially supported by Hundred Talents Program of Chinese Academy of SciencesDirector Funding of Computer Network Information Center,Chinese Academy of Sciencesthe‘‘China Engineering Science and Technology Knowledge Center’’of Chinese Academy of Engineering for the support and funding on the metal material information platform
文摘The fundamental idea of materials genome initiative is the integration of computing platform,experimental platform,and data platform to speed up the material innovation hence reduce time and cost.This paper describes the basic concept of building an integrated computational platform and data platform for material innovation from the perspective of high-throughput simulation and materials knowledge management.The material data platform that can integrate material database,heterogeneous material data,various scripts,and open-source material simulation code together is particularly discussed.Taking metallic materials as an example,a brief introduction to metallic materials data management is given,and how to manage the semi-structure and unstructured iron and steel material data is also presented.
