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Structural, phonon, mechanical, optical, and thermodynamic properties of stable β-La_2S_3 from first-principles calculations

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Journal of Rare Earths 2017年第3期35卷 271-279页

作者：张显桂文华吴茜曾庆丰 School of Advanced Materials and Nanotechnology Xidian University International Center for Materials Discovery School of Materials Science and EngineeringNorthwestern Polytechnical University

The band structures,density of states,phonon,optical properties,and thermodynamic properties of β-La_2S_3 were calculated from first-principles using the plane-wave pseudopotential ***,the structures were fully relaxed through the first-principles ***,the zone-center phonon-mode frequencies were evaluated within the framework of density functional perturbation *** related to the structure,phonons,optics,elastic constants,and thermodynamics of β-La_2S_3 were *** dielectric function,refractive index,absorption coefficient,extinction coefficient,infrared（IR） reflectance,energy,heat capacity,and Debye temperature spectra were also given β-La_2S_3 was a direct-gap semiconductor,and calculation indicated that its energy gap was 0.191 *** the phonon spectra,it could be concluded that the lattice dynamics were stable.A strong IR reflection occurred in a range of 0-1000 nm,arising from several strong IR-active modes,resulting in poor transmission *** good transmission properties were observed in the range above 2000 nm,with low reflectivity and dissipation due to the absence of IR-active or weak modes.

关键词： β-La2S3 first-principles optical properties elastic constant thermodynamic properties rare earths

First-principles study of structure,mechanical and optical properties of La-and Sc-doped Y2O3

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Journal of Rare Earths 2019年第8期37卷 879-885,I0004页

作者： Xian Zhang Sen Gao Wenhua Gui Qingfeng Zeng School of Advanced Materials and Nanotechnology Xidian UniversityXi'an 710071China International Center for Materials Discovery School of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi'an 710072China

The electronic,mechanical and optical properties of La-and Sc-doped Y2O3 were investigated using firstprinciples *** doping sites of Sc and La in Y2O3 were *** calculated values of the energy of formation show that the most energetically favorable site for a La atom in Y2O3 is a d-site Y atom,while for Sc a b-site Y atom is the more stable *** calculated band gap shows a slight decrease with increasing La or Sc *** calculated results for the mechanical and optical properties of Y(2-x)RxO3(R=Sc or La,0

关键词： Y2O3 Mechanical properties Optical properties First-principles Rare earths

Multidentate anchoring through additive engineering for highly efficient Sb_(2)S_(3)planar thin film solar cells

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Journal of Materials Science & Technology 2021年第30期89卷 36-44页

作者： Jian Han Xingyu Pu Hui Zhou Qi Cao Shuangjie Wang Jiabao Yang Junsong Zhao Xuanhua Li State Key Laboratory of Solidification Processing Center for Nano Energy MaterialsSchool of Materials Science and EngineeringNorthwestern Polytechnical UniversityXi’an 710072China Northwestern Polytechnical University-Queen Marry University of London(NPU-QMUL)Joint Research Institute of Advanced Materials and Structures(JRI-AMAS)Xi’an 710072China

Sb_(2)S_(3)is a promising candidate for the flexible solar cells or the top subcells in tandem solar cells due to its wide-bandgap,less toxic,acceptable cost and progressive power conversion efficiency(PCE).However,the poor quality and high trap states of Sb_(2)S_(3)films limit the device performance further ***,we adopt a multidentate ionic liquid,tetramethylammonium hexafluorophosphate([TMA][PF_(6)])as a novel additive to address this *** octahedral[PF_(6)]~-contains six different oriented fluorine atoms with the lone pair electrons,which could coordinate with Sb atoms due to the multidentate ***,the high-quality Sb_(2)S_(3)film with low trap states has been ***,the Fermi level of the Sb_(2)S_(3)film has been upshifted,thereby showing an effective charge *** a result,all photovoltaic parameters of the optimized Sb_(2)S_(3)devices are obviously enhanced,boosting the final PCE from 4.43(control device)to 6.83%.Our study about the multidentate anchoring is manifested to be an effective method to enhance the Sb_(2)S_(3)device performance.

关键词： Sb_(2)S_(3) Solar cells Additive engineering Multidentate anchoring Passivation

Additive manufacturing alumina components with lattice structures by digital light processing technique

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Journal of Materials Science & Technology 2019年第12期35卷 2751-2755页

作者： Qjngfeng Zeng Changhao Yang Dingyi Tang Jiayao Li Zhiqiang Feng Jiantao Liu Kang Guan Science and Technology on Thermostructural Composite Materials Laboratory School of Materials Science and EngineeringNorthwestern Polytechnical University.Xi'an 710072China International Center for Materials Discovery School of Materials Science and EngineeringNorthwestern Polytechical UniversityXi'an 710072China MSEA International Institute for Materials Genome Gu'an065500China School of Mechanics and Engineering Southwest Jiaotong UniversityChengdu 610031China LMEE-UEVE Universiti Paris-SaclayEvry 91020France School of Mechanical Engineering Southwest Jiaotong UniversityChengdu 610031China School of Materials Science and Engineering South China University of TechnologyGuangzhou 510640China

Digital light processing technique was applied to manufacture alumina ceramic parts with two types of lattice structure units, i.e. vertex interconnect structure and edge structure. The internal porosity of the unit is 40%. The printed parts were sintered and the grain size is about 1.1 μm. The bending strength of the vertex interconnect structure is much larger than that of the edge structure. Materials genome initiative(MGI) aims to digital design and intelligent manufacture for advanced components. This research shows us an example to achieve this goal.

关键词： Additive manufacturing Ceramics DLP Lattice structure

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一硼化铪的晶体结构预测与构效关系基因

无机化学学报 2018年第3期34卷 427-435页

作者：魏晓婷曾庆丰张琪冯钦颢西北工业大学材料学院材料基因组国际合作研究中心西安710072 西北工业大学材料学院超高温结构复合材料重点实验室西安710072

利用基于进化算法的晶体结构预测软件USPEX,并结合第一性原理方法对HfB的稳定晶体结构进行全局搜索。在基态条件下,新发现2个HfB晶体结构(空间群:P6m2和R3m)。其中,P6m2结构比已报道的Hf B晶体结构(空间群:Pnma、Cmcm、I41/amd和Fm3m)... 详细信息

利用基于进化算法的晶体结构预测软件USPEX,并结合第一性原理方法对HfB的稳定晶体结构进行全局搜索。在基态条件下,新发现2个HfB晶体结构(空间群:P6m2和R3m)。其中,P6m2结构比已报道的Hf B晶体结构(空间群:Pnma、Cmcm、I41/amd和Fm3m)具有最低的基态能量。这些结构中,B原子分别以二维类石墨烯(P6m2和R3m结构),zig-zag链(Pnma、Cmcm和41/amd结构)和孤立原子(Fm3m结构)3种形式存在,从而导致它们具有显著的化学键合特征、高温稳定性和强韧特性差异。

关键词：材料基因组晶体结构预测第一性原理一硼化铪高温稳定性

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纳米氢氧化钙加固唐墓壁画的实验研究

考古与文物 2019年第2期 120-124页

作者：朱金萌严静李炫华赵西晨李坤苗轶飞郭震国黄小洪魏秉庆西北工业大学材料学院凝固技术国家重点实验室纳米能源材料研究中心陕西省石墨烯联合实验室陕西省考古研究院特拉华大学机械工程系

本文采用色差仪、透射电镜、扫描电镜、压痕仪、压汞仪、光学显微镜和超景深显微镜等设备分别在实验室和考古现场,系统研究了纳米氢氧化钙对郭杜万科大学城唐墓壁画残块和唐李道坚墓壁画残块的加固效果。结果显示,纳米氢氧化钙在壁画中... 详细信息

本文采用色差仪、透射电镜、扫描电镜、压痕仪、压汞仪、光学显微镜和超景深显微镜等设备分别在实验室和考古现场,系统研究了纳米氢氧化钙对郭杜万科大学城唐墓壁画残块和唐李道坚墓壁画残块的加固效果。结果显示,纳米氢氧化钙在壁画中具有良好的渗透性和加固效果,并且对壁画颜色影响极小。经纳米氢氧化钙加固后的壁画强度得到提高的同时内部结构没有明显变化。本工作成果对纳米氢氧化钙作为新型纳米材料运用到墓葬壁画加固中具有重要的指导意义。

关键词：纳米氢氧化钙加固唐墓壁画强度