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科学研究与成果
- Liu Y, Zhang T, Deng C, et al. Ordered mesoporous carbon spheres assisted Ru nanoclusters/RuO2 with redistribution of charge density for efficient CO2 methanation in a novel H2/CO2 fuel cell. J. Energy Chem., 72, 116-124. (2022)
- Tang J J, Liang C, Xu C G. High throughput calculation and characteristic structure selection of Cu-Cr-Sn copper alloy based on Matclould platform. Key Eng. Mater., 907, 250-257. (2022)
- Wu Z, Cheng Y, Shi Y, et al. Restriction of voltage decay by limiting low-voltage reduction in Li-rich oxide materials. J. Colloid Interface Sci., 620, 57-66. (2022)
- Wang X, Bai X, Xiao W, et al. Calculation of thermal expansion coefficient of rare earth zirconate system at high temperature by first principles. Materials, 15, 2264. (2022)
- Andersen C W, Armiento R, Blokhin E, et al. OPTIMADE, an API for exchanging materials data. Sci. Data, 8, 217. (2021)
- Peng S, Tan Z L, Zhang J M, et al. High-throughput computational screening of Sb-Te binary alloys for phase-change storage applications. J. Mater. Res. Technol., 15, 4243-4256. (2021)
- Yang C, Sun X, Zhang X, et al. Is graphite nanomesh a promising anode for the Na/K-Ions batteries?. Carbon, 176, 242-252. (2021)
- Ma J, Yang C, Ma X, et al. Improvement of alkali metal ion batteries via interlayer engineering of anodes: from graphite to graphene. Nanoscale, 13, 12521-12533. (2021)
- Wen J, Huang H, Yu X, et al. Thermoelectric properties of p-Type Cu3VSe4 with high seebeck coefficients. J. Alloys Compd., 879, 160387. (2021)
- Yang C, Zhang X, Li J, et al. Holey graphite: A promising anode material with ultrahigh storage for lithium-ion battery. Electrochim. Acta, 346, 136244. (2020)
- Zhu C, Lin S, Zhang M, et al. Ultrahigh capacity 2D anode materials for lithium/sodium-ion batteries: an entirely planar B7P2 monolayer with suitable pore size and distribution. J. Mater. Chem. A, 8, 10301-10309. (2020)
- Zhang M, Yang X. Approach and algorithm for generating appropriate doped structures for high-throughput materials screening. Comput. Mater. Sci., 150, 381-389. (2018)
- Wang Z, Yang X, Wang L, et al. CE Screen: An energy-based structure screening automatic workflow. Comput. Mater. Sci., 143: 55-62. (2018)
- Wang J, Yang X, Wang G, et al. Error estimation in high-throughput density functional theory calculation for material property: elastic constants of cubic binary alloy case. Comput. Mater. Sci., 134, 190-200. (2017)
开源建设
- MatCloud+公有云(www.matcloudplus.com)提供免费机时、免费存储、免费培训及免费指导等,帮助广大不熟悉材料计算的用户学习使用高通量多尺度材料,包括计算建模、模拟、数据分析以及机器学习,摆脱对国外软件的依赖。用户注册成功,即可获得200机时和500M存储(如需可申请更多资源)。
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- 迈高科技自主研发的“云原生”第一性原理计算程序包(MatCloud-QE)和分子动力学计算程序包(MatCloud-LAMMPS)的部分代码,拟对外开源,共同打造微介观材料计算模拟程序生态圈的发展,尤其是以“云原生”为特点的微介观计算模拟程序。
- MatCloud+已积累和沉淀了近9000万的材料结构和物性数据。其中300多万的材料数据会通过MatCloud+公有云开放给用户免费使用。
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