Crystal Research and Technology最新文献_第3页

Effect of Sputtering Power on the Optical and Electrical Properties of ITO Films on a Flexible Fluorphlogopite Substrate 溅射功率对柔性氟绿石衬底上ITO薄膜光电性能的影响

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-09-14 DOI: 10.1002/crat.202100060

Hua Zhu, Hai Zhang, Tianhang Zhang, Quan Wei, Shi Yu, Hao Gao, P. Guo, Yanxiang Wang, Zhi-sheng Yang

{"title":"Effect of Sputtering Power on the Optical and Electrical Properties of ITO Films on a Flexible Fluorphlogopite Substrate","authors":"Hua Zhu, Hai Zhang, Tianhang Zhang, Quan Wei, Shi Yu, Hao Gao, P. Guo, Yanxiang Wang, Zhi-sheng Yang","doi":"10.1002/crat.202100060","DOIUrl":"https://doi.org/10.1002/crat.202100060","url":null,"abstract":"In this study, magnetron sputtering is implemented to adjust the sputtering power from 156 to 306 W at room temperature, and thin film samples of indium tin oxide (ITO) on a flexible fluorphlogopite substrate are taken. With the increase in power, the resistivity of the film first decreases and then increases. The resistivity is at least 1.51 × 10–3 Ω cm at 276 W, and the highest resistivity is 2.93 × 10–2 Ω cm at 156 W. The average light transmittance of the film (400–800 nm) decreases with the increase in power within the range of 156–276 W, The highest average transmittance is 92.6% at 156 W. The quality factor of the film first rises and then decreases as the power increases, it is as high as 4.47 × 10–3 Ω–1sq at 276 W. All the AFMs show that the roughness of the sample does not significantly change with power. The SEM picture shows that as the power increases from 156 to 276 W, the grain size increases slightly. All samples are bent 1200 times around a steel cylinder, and the sheet resistance does not change more than 5%.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":"44 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76153679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Growth, Optical, and Laser Properties of Large‐Sized Cr,Nd:Y3Al5O12 Crystal 大尺寸Cr,Nd:Y3Al5O12晶体的生长、光学和激光性能

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-09-13 DOI: 10.1002/crat.202100020

Wen Li, Yan Wang, Ying-shu Lian, Jian-fu Li, Z. You, Zhao-jie Zhu, C. Tu, Yadong Xu, W. Jie, Yaqi Cai, Bin Xu

引用次数: 1

Photocatalytic Degradation of Rhodamine B by TiO2 Pillared Illite/Smectite (Ti/(I/S)) under Visible‐Light Irradiation TiO2柱状伊利石/蒙脱石(Ti/(I/S))在可见光下光催化降解罗丹明B

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-09-13 DOI: 10.1002/crat.202100079

Jing Yang, Jieqing Long, Chuanfang Xie, Yongqian Wang, Xiande Yang, Liangmin Wei

引用次数: 3

Microstructure Evolution Simulation of Laser Cladding Process Based on CA‐FD Model 基于CA - FD模型的激光熔覆过程微观组织演化模拟

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-09-13 DOI: 10.1002/crat.202100050

M. Zhang, Yufei Guo, Zhao Guo, Lisheng Zhang, Gang Wang, Baoling Li

引用次数: 1

First‐Principles Molecular Dynamics Study of the Threshold Displacement Energy in LiFe5O8 LiFe5O8中阈值位移能的第一性原理分子动力学研究

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-09-13 DOI: 10.1002/crat.202100076

Shi-yong Tan, Wei Zhang, Feng Jiao, Yongchuan Zhou, Lu Yang, Wenwu Shi, Zhiguo Wang

{"title":"First‐Principles Molecular Dynamics Study of the Threshold Displacement Energy in LiFe5O8","authors":"Shi-yong Tan, Wei Zhang, Feng Jiao, Yongchuan Zhou, Lu Yang, Wenwu Shi, Zhiguo Wang","doi":"10.1002/crat.202100076","DOIUrl":"https://doi.org/10.1002/crat.202100076","url":null,"abstract":"The threshold displacement energies (TDEs) of lattice atoms in lithium ferrite (LiFe5O8) are calculated using first‐principles molecular dynamics simulations. The TDEs vary with crystal direction and sublattice. The weighted average TDEs are 34.65, 28.54, 38.85, 37.92, and 34.31 eV for FeTetra, FeOct, Li, OI, and OII atoms in LiFe5O8, respectively. The FeOct primary knock‐on atom (PKA) has the smallest TDE. Various defects, including vacancies ( VFeTetra , VFeOct , VLi , VOI , and VOII ), interstitials (IFe, ILi and IO), antisite defects ( LiFeOct , LiFeTetra and FeLi ), split interstitials ( DFeFe , DLiLi , DLiFe , and DOO ), crowding defects (CrowFeFeFe) and exchange defects (OO), are formed by low‐energy recoil events. The effect of the presence of these defects on the magnetic behavior in LFO is investigated using density functional theory. The occupation of the octahedral and tetrahedral sublattice in LiFe5O8 has an important effect on magnetization. The net magnetization decreases or increases when a Fe atom at an octahedral or tetrahedral site is replaced by a nonmagnetic atom, respectively. These results are helpful for using irradiation to tune the magnetic behavior of LiFe5O8 and applying magnetic devices based on LiFe5O8 in the presence of irradiation.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":"7 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87119058","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural, Elastic, Electronic, and Magnetic Properties of Interstitial V‐Doped SrO (SrVxO): FP‐LAPW Method 间隙V掺杂SrO (SrVxO)的结构、弹性、电子和磁性:FP‐LAPW方法

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-09-13 DOI: 10.1002/crat.202100071

Djillali Benziadi, M. Berber, M. Mebrek, T. Ouahrani, Mohammed El Keurti, A. Boudali

引用次数: 3

Theoretical Calculation into the Structures and MD Simulation of CL‐20/DNDA5 Cocrystal CL‐20/DNDA5共晶结构的理论计算及MD模拟

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-09-07 DOI: 10.1002/crat.202100107

Shutao Wang, Y. Hao, Shuhong Ba, Fei Wang

{"title":"Theoretical Calculation into the Structures and MD Simulation of CL‐20/DNDA5 Cocrystal","authors":"Shutao Wang, Y. Hao, Shuhong Ba, Fei Wang","doi":"10.1002/crat.202100107","DOIUrl":"https://doi.org/10.1002/crat.202100107","url":null,"abstract":"For studying the cocrystal cell structure and molecular dynamics (MD) simulation of CL‐20/DNDA5 (2,4‐dinitro‐2,4‐dinitropentane), cocrystal construction is predicted on ten kinds of space group of crystal cell. MD simulations are performed at the temperatures of 203, 223, 253, 273, 303, and 323 K. The results show that the cell parameters belonging to P21/C are similar to those of CL‐20/DNDA5 cocrystals which are prepared in the lab. With the decrease of temperature, the energy decreases by about 17.7 kcal mol–1 for every 1 K decrease on average. The radial distribution function shows that the main driving force for the formation of CL‐20/DNDA5 cocrystal is mainly the hydrogen bond formed by H provided by CL‐20 and O provided by DNDA5, the van der Waals force and other hydrogen bonds play an auxiliary role. The Hirshfeld surface analysis shows that the contribution of the CL‐20/DNDA5 O···H to the contact point at Hirshfeld surface is 4.5% higher than that of CL‐20 and the nitro of DNDA5 has the stronger electron donating ability. The morphology of cocrystal growth shows that both the simulated ideal crystal morphology and the single crystal prepared by the experiment belong to prismatic crystal.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":"53 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78266585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 5

(Crystal Research and Technology 9/2021) (晶体研究与技术9/2021)

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-09-01 DOI: 10.1002/crat.202170026

引用次数: 0

Masthead: Crystal Research and Technology 9'2021 报头:晶体研究与技术9'2021

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-09-01 DOI: 10.1002/crat.202170027

引用次数: 0

Multicomponent Pharmaceutical Adducts of Azoxystrobin: Physicochemical Properties, Thermodynamic, and Molecular Modeling Study 偶氮嘧菌酯的多组分药物加合物:物理化学性质、热力学和分子模型研究

IF 1.5 4区材料科学

Crystal Research and Technology Pub Date : 2021-08-29 DOI: 10.1002/crat.202100057

Zhi-Ping Shi, Guo-Bin Ren, Ming-hui Qi, Zhong Li, Xiaoyong Xu

{"title":"Multicomponent Pharmaceutical Adducts of Azoxystrobin: Physicochemical Properties, Thermodynamic, and Molecular Modeling Study","authors":"Zhi-Ping Shi, Guo-Bin Ren, Ming-hui Qi, Zhong Li, Xiaoyong Xu","doi":"10.1002/crat.202100057","DOIUrl":"https://doi.org/10.1002/crat.202100057","url":null,"abstract":"Eutectics have invoked enormous interests as an inexpensive and greener excipient with promising applications. In this study, eutectics of azoxystrobin (AZO) with fludioxonil (FDO), adipic acid (AA), succinimide (SIM), and 2‐imidazolidinone (IMD) are prepared by rotary evaporation in order to improve the solubility and dissolution rate of AZO. Differential scanning calorimetry and powder X‐ray diffraction are used to distinguish eutectics. Interestingly, AZO forms form 2 at first and then forms eutectic at stoichiometric ratios of 7:3, 7:3/8:2, 7:3, and 6:4 with FDO, AA, IMD, and SIM, respectively. Compared with AZO, the solubility and dissolution rate of these four eutectics in water are improved. The molecular dynamics simulations between AZO and coformer molecules indicate that homologous hydrogen bonds are formed of conformer–coformer, which may lead to the formation of eutectic regions. Meanwhile, the interaction energies between AZO and coformers in these possible system boxes of the four eutectics are calculated. The results indicate that the interaction energy in AZO–FDO is greater than that in AZO–AA, AZO–SIM, and AZO–IMD.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":"24 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89701488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1