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科研机构

兰州理工大学 [24]

金属研究所 [15]

合肥物质科学研究院 [10]

理论物理研究所 [2]

力学研究所 [1]

数学与系统科学研究院 [1]

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期刊论文 [55]

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2022 [55]

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Materials ... [1]

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发表日期：2022

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	First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel 期刊论文 Surface Science, 2022, 卷号: 725 作者: Long, Xinglin; Shi, Jingli; Zhu, Jun; Wan, Lei; Gao, Tao 收藏 \| 浏览/下载：30/0 \| 提交时间：2022/08/09 Alloying Alloying elements Aluminum corrosion Atoms Austenitic stainless steel Bismuth Calculations Corrosion inhibitors Corrosive effects Density functional theory Eutectics Steel corrosion Adsorption effect Adsorption energies Escape Fe atoms First principle calculations First principles Lead-bismuth eutectic Lead-bismuth eutectics Metal atoms
	Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations 期刊论文 Computational Materials Science, 2022, 卷号: 214 作者: Guo, Xin; Zhou, Jitian; Zhang, Xingxing; Yang, Ping; Ren, Junqiang 收藏 \| 浏览/下载：29/0 \| 提交时间：2022/09/22 Alloying Atoms Austenite Calculations Chemical bonds Density functional theory Electrons Density diagram Differential charge First principle calculations First principles Heat-resistant steel Interface energy Interface property Orbital electrons Orbitals Segregation
	Unexpected Redispersion Effect of Au Nanoclusters for Enormous Enhancement of Electrocatalytic Stability and Activity 期刊论文 ADVANCED FUNCTIONAL MATERIALS, 2022 作者: Xiao, Xiang-Yu; Song, Zong-Yin; Xie, Huanyu; Zhao, Yong-Huan; Chen, Shi-Hua 收藏 \| 浏览/下载：20/0 \| 提交时间：2022/12/22 Au (25) nanoclusters DFT calculations the electrocatalytic reduction of Cr(VI) the sandwich configurations unexpected redispersion effects
	Theoretical design of BAs/WX2 (X = S, Se) heterostructures for high-performance photovoltaic applications from DFT calculations 期刊论文 APPLIED SURFACE SCIENCE, 2022, 卷号: 599, 页码: 11 作者: Guan, Yue; Li, Xiaodan; Hu, Qingmiao; Zhao, Dandan; Zhang, Lin 收藏 \| 浏览/下载：35/0 \| 提交时间：2022/09/16 First principle calculations 2D materials Heterojunction Electronic structure Electric field Photovoltaic applications
	The controllable electronic characteristics and Schottky barrier of graphene/GaP heterostructure via interlayer coupling and in-plane strain 期刊论文 Materials Science and Engineering B: Solid-State Materials for Advanced Technology, 2022, 卷号: 284 作者: Lu, Xuefeng; Li, Lingxia; Guo, Xin; Ren, Junqiang; Xue, Hongtao 收藏 \| 浏览/下载：18/0 \| 提交时间：2022/08/09 Binding energy Calculations Gallium compounds Graphene Ground state Heterojunctions III-V semiconductors Ohmic contacts Schottky barrier diodes Strain Thermoelectric equipment Van der Waals forces Electronic characteristics Graphene/GaP In-plane strains Interlayer coupling Layer-spacing Micro/nano Nanoelectronic devices P-type Schottky barriers Schottky contacts
	Unveiling passivation roles of PEA(+) in CsPbI2Br surface 期刊论文 CHEMICAL PHYSICS, 2022, 卷号: 562 作者: Hu, Wei; Si, Fengjuan; Yang, Yutong; Xue, Hongtao; Li, Wensheng 收藏 \| 浏览/下载：22/0 \| 提交时间：2022/08/09 First-principles calculations Perovskite solar cell Surface states passivation
	Towards tailorable interface microstructure through Solid-state interface reaction between synthetic diamond grits and sputtered Ni-Cr binary alloy 期刊论文 Applied Surface Science, 2022, 卷号: 596 作者: Cheng, Wei; Liu, Zhuo; Lin, Qiaoli; Huang, Guoqin; Xu, Xipeng 收藏 \| 浏览/下载：31/0 \| 提交时间：2022/06/20 Binary alloys Calculations Carbides Chromium alloys Chromium compounds Crystal orientation Deformation Interface states Microstructure Phase interfaces Phase transitions Single crystals Superalloys Catalytic mechanisms Crystal planes Diamond grits First principle calculations Geometric optimization Interface mi-crostructure Interface microstructures Interface reactions Phases transformation Solid-state
	Insight into electronic structure and photocatalytic character of GaSe/MoS2 heterostructure by first-principles investigation 期刊论文 Solid State Communications, 2022, 卷号: 353 作者: Lu, Xuefeng; Cui, Tingshu; Ren, Junqiang; Guo, Xin; Xue, Hongtao 收藏 \| 浏览/下载：34/0 \| 提交时间：2022/08/09 Binding energy Calculations Energy gap Gallium compounds Hydrogen production Lattice mismatch Layered semiconductors Light Light absorption Molybdenum compounds Photocatalytic activity Redox reactions Selenium compounds Semiconductor quantum wells Electronic.structure First principle calculations First principles First-principles investigations Gase/MoS2 Photo-catalytic Photocatalytic character Photocatalytic property Structure property Two-dimensional
	Solid solution strengthening of high-entropy alloys from first-principles study 期刊论文 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 121, 页码: 105-116 作者: Zhang, H. L.; Cai, D. D.; Sun, X.; Huang, H.; Lu, S. 收藏 \| 浏览/下载：158/0 \| 提交时间：2022/07/01 Alloys Solid solution strengthening Hardness Size misfit parameter Shear modulus misfit parameter First-principles calculations
	3D printed geopolymer adsorption sieve for removal of methylene blue and adsorption mechanism 期刊论文 Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2022, 卷号: 648 作者: Jin, Haize; Zhang, Yuhang; Zhang, Xingxing; Chang, Min; Li, Cuixia 收藏 \| 浏览/下载：31/0 \| 提交时间：2022/06/20 Aromatic compounds Calculations Density functional theory Design for testability Geopolymers Hydrogen bonds Ion exchange Sieves 3-D printing 3D-printing Adsorption mechanism Adsorption properties Adsorption rates Density-functional theory calculations First principles Geopolymer Methylene Blue Optimisations

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