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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
	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
	Electron emission mechanism of scandium-tungsten cathodes 期刊论文 INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2022, 卷号: 105, 页码: 5 作者: Cheng, Yin; Sun, Yuan; Zhou, Yizhou; Wang, Shiyang; Meng, Jie 收藏 \| 浏览/下载：18/0 \| 提交时间：2022/07/14 Thermoelectric materials Crystal structure Electronic structure Density functional theory First-principle calculations
	Effects of LiCl template amount on structure, morphology, and electrochemical performance of porous Si@C anodes 期刊论文 Ionics, 2022, 卷号: 28, 期号: 6, 页码: 2635-2648 作者: Dong, Hong; Ding, Hao; Zhang, Ningshuang; Wang, Jie; Linhu 收藏 \| 浏览/下载：10/0 \| 提交时间：2022/06/20 Additives Anodes Carbon Chlorine compounds Density functional theory Lithium compounds Pore size Porous silicon Silicon compounds Size distribution Carbon anodes Density-functional theory calculations Electrochemical performance Pore-size distribution Porous silicon carbon Property Silicon carbon Silicon-based Structure performance Volume change
	Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases 期刊论文 Materials Science in Semiconductor Processing, 2022, 卷号: 138 作者: Jiang, Lili; Chen, Zhaoyu; Cui, Qi; Xu, Su; Hou, Xingang 收藏 \| 浏览/下载：23/0 \| 提交时间：2022/02/17 Carbon dioxide Charge transfer Density functional theory Density of gases Gas adsorption Gases Graphene Adsorbing materials Adsorption energies Adsorption properties Charge-density analysis Density-functional-theory First principle calculations Industrial production Partial density of state Ti doped Ti-doped graphene
	AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY 期刊论文 SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2022, 卷号: 44, 期号: 3, 页码: B723-B745 作者: Gao, Bin; Hu, Guanghu; Kuang, Yang; Liu, Xin 收藏 \| 浏览/下载：2/0 \| 提交时间：2023/02/07 Key words density functional theory all-electron calculations total energy minimization orthogonalization-free scalability
	A parallel orbital-updating based optimization method for electronic structure calculations 期刊论文 JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 卷号: 445, 页码: 17 作者: Dai, Xiaoying; Liu, Zhuang; Zhang, Xin; Zhou, Aihui 收藏 \| 浏览/下载：6/0 \| 提交时间：2022/04/02 Density functional theory Electronic structure calculations Kohn-Sham energy functional minimization problem Parallel orbital-updating Optimization method
	Effects of Zr-Re/W co-segregation behavior on the thermodynamic stability and fracture strength of γ-Ni/γ'-Ni3Al interface 期刊论文 Physics Letters, Section A: General, Atomic and Solid State Physics, 2021, 卷号: 408 作者: Ahmed, Fawaz Alnoman Mohammed; Xue, Hong-Tao; Tang, Fu-Ling; Ren, Jun-Qiang; Lu, Xue-Feng 收藏 \| 浏览/下载：17/0 \| 提交时间：2022/02/17 Binding energy Calculations Density functional theory Fracture Fracture toughness Nickel Nickel alloys Segregation (metallography) Single crystals Binding strength Co-segregation Density-functional-theory First principle calculations Formation energies Interfacial fracture Ni$-3$/Al Nickel-based single-crystal superalloy Pseudogaps Γ-ni/γ'-ni3al phase interface
	Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia 期刊论文 ADVANCED ENGINEERING MATERIALS, 2021, 页码: 8 作者: Wang, Shuo; Li, Lei; San Hui, Kwan; Bin F(宾峰); Zhou, Wei 收藏 \| 浏览/下载：67/0 \| 提交时间：2021/08/16 density functional theory calculations electrocatalysis MXene nitrogen reduction reaction single-atom catalysts

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