Multicrystalline silicon solar cells occupy 62% in crystalline silicon solar cell production. It is grown by the directional solidification process. Solidification control has a vital role in directional solidification process. Cone shape groove is made in the directional solidification block to enhance the outgoing heat flux in the center region than the peripheral region. Five directional solidification furnaces are simulated for making a multicrystalline silicon ingot. First furnace is the conventional furnace, the second furnace has 30 mm × 85 mm groove block, the third furnace has 40 mm × 85 mm groove block, the fourth furnace has 50 mm × 85 mm groove block and the fifth furnace has 60 mm × 85 mm groove block. The von Mises stress in the maximum volume of the conventional and modified grown ingots are below the range of critical value. In conventional case 7% of the ingot volume is above critical stress value and in the modified cases 2.5% of the ingot volume is above critical stress value. If axial and radial temperature gradient is combined in the 50 mm × 85 mm groove block leads to better results.
{"title":"Numerical Investigation of Cone Shape Grooved DS Block to Improve the mc–Si Ingot Quality","authors":"Aravindan Gurusamy, Srinivasan Manikam, Ramasmy Perumalsamy","doi":"10.1002/crat.202100018","DOIUrl":"https://doi.org/10.1002/crat.202100018","url":null,"abstract":"Multicrystalline silicon solar cells occupy 62% in crystalline silicon solar cell production. It is grown by the directional solidification process. Solidification control has a vital role in directional solidification process. Cone shape groove is made in the directional solidification block to enhance the outgoing heat flux in the center region than the peripheral region. Five directional solidification furnaces are simulated for making a multicrystalline silicon ingot. First furnace is the conventional furnace, the second furnace has 30 mm × 85 mm groove block, the third furnace has 40 mm × 85 mm groove block, the fourth furnace has 50 mm × 85 mm groove block and the fifth furnace has 60 mm × 85 mm groove block. The von Mises stress in the maximum volume of the conventional and modified grown ingots are below the range of critical value. In conventional case 7% of the ingot volume is above critical stress value and in the modified cases 2.5% of the ingot volume is above critical stress value. If axial and radial temperature gradient is combined in the 50 mm × 85 mm groove block leads to better results.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2021-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75426488","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}
Vaterite aggregate grooves are successfully obtained by the Ca(OH)2‐CO2 reaction system in the presence of aspartic acid (Asp). Then, the dynamic changes of pH, conductivity, the concentration of Ca2+ and OH– in the suspension during the reaction process are tested. Moreover, the morphologies and polymorphs of the precipitates at different reaction time are studied by the field emission scanning electron microscope (FE‐SEM) and X‐ray Diffraction (XRD). The results show that when Asp is not added in the Ca(OH)2 suspension, the precipitates are calcite, while the carbonization precipitates with Asp are vaterite. Furthermore, in the presence of Asp, the carbonization process in the Ca(OH)2 suspension has a coating‐fragmentation behavior, and vaterite aggregate grooves can be formed after 110 min. In particular, Asp plays an important role in the nucleation, crystallization, and growth of CaCO3, and then a novel formation mechanism of vaterite aggregate grooves is proposed in this paper.
{"title":"Formation and Stabilization of Vaterite Aggregate Grooves with Aspartic Acid (Asp) by Bubbling CO2 into a Ca(OH)2 Suspension","authors":"Tianwen Zheng, Haihe Yi","doi":"10.1002/crat.202100136","DOIUrl":"https://doi.org/10.1002/crat.202100136","url":null,"abstract":"Vaterite aggregate grooves are successfully obtained by the Ca(OH)2‐CO2 reaction system in the presence of aspartic acid (Asp). Then, the dynamic changes of pH, conductivity, the concentration of Ca2+ and OH– in the suspension during the reaction process are tested. Moreover, the morphologies and polymorphs of the precipitates at different reaction time are studied by the field emission scanning electron microscope (FE‐SEM) and X‐ray Diffraction (XRD). The results show that when Asp is not added in the Ca(OH)2 suspension, the precipitates are calcite, while the carbonization precipitates with Asp are vaterite. Furthermore, in the presence of Asp, the carbonization process in the Ca(OH)2 suspension has a coating‐fragmentation behavior, and vaterite aggregate grooves can be formed after 110 min. In particular, Asp plays an important role in the nucleation, crystallization, and growth of CaCO3, and then a novel formation mechanism of vaterite aggregate grooves is proposed in this paper.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2021-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83098172","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}
Hua Zhu, Hai Zhang, Tianhang Zhang, Quan Wei, Shi Yu, Hao Gao, P. Guo, Yanxiang Wang, Zhi-sheng Yang
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%.
{"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":null,"pages":null},"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}
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
The growth and characterization of Cr,Nd:Y3Al5O12 (YAG) crystal are reported. By improving the synthesis and sintering processes of polycrystalline materials, as well as the temperature gradient and annealing atmosphere, a high quality crystal with size of ϕ30 mm × 110 mm is obtained by using the Czochralski technique. After measuring the concentrations of dopant Cr3+ and Nd3+ within the different parts of the grown crystal, it is found that the distribution of dopant ions is uniform throughout the crystal. The fluorescence spectra of Cr,Nd:YAG crystal exhibit intense emissions at 1064 nm under excitations of 808 and 450 nm. The fluorescence lifetime of Nd: 4F3/2 level is obtained to be 234.2 µs. The maximum average output power reaches 7.87 W with a slope efficiency of 31.2% for near‐infrared laser at 1063.9 nm. The above results indicate that Cr,Nd:YAG crystal is a promising gain media for all‐solid state lasers.
{"title":"Growth, Optical, and Laser Properties of Large‐Sized Cr,Nd:Y3Al5O12 Crystal","authors":"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","doi":"10.1002/crat.202100020","DOIUrl":"https://doi.org/10.1002/crat.202100020","url":null,"abstract":"The growth and characterization of Cr,Nd:Y3Al5O12 (YAG) crystal are reported. By improving the synthesis and sintering processes of polycrystalline materials, as well as the temperature gradient and annealing atmosphere, a high quality crystal with size of ϕ30 mm × 110 mm is obtained by using the Czochralski technique. After measuring the concentrations of dopant Cr3+ and Nd3+ within the different parts of the grown crystal, it is found that the distribution of dopant ions is uniform throughout the crystal. The fluorescence spectra of Cr,Nd:YAG crystal exhibit intense emissions at 1064 nm under excitations of 808 and 450 nm. The fluorescence lifetime of Nd: 4F3/2 level is obtained to be 234.2 µs. The maximum average output power reaches 7.87 W with a slope efficiency of 31.2% for near‐infrared laser at 1063.9 nm. The above results indicate that Cr,Nd:YAG crystal is a promising gain media for all‐solid state lasers.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2021-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86288722","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}
Different Ti/(I/S) composites are synthesized by sol‐gel method. The microstructure, interfacial and optical properties of the obtained different Ti/(I/S) composites are characterized by scanning electron microscope (SEM), transmission electron microscope (TEM), X‐ray diffraction (XRD), surface area measurement (BET), and UV–vis diffused reflectance spectroscopy (UV‐Vis DRS). The results show that 5‐Ti/(I/S) composite has an obvious photocatalytic activity to rhodamine B (RhB) and the degradation rate can reach 81%, ·O2− is the key oxidative species. Moreover, 5‐Ti/(I/S) composite has good stability and repeatability.
采用溶胶-凝胶法合成了不同的Ti/(I/S)复合材料。采用扫描电镜(SEM)、透射电镜(TEM)、X射线衍射(XRD)、表面积测量(BET)和紫外-可见漫反射光谱(UV - Vis DRS)对不同Ti/(I/S)复合材料的微观结构、界面和光学性能进行了表征。结果表明，5‐Ti/(I/S)复合材料对罗丹明B (RhB)具有明显的光催化活性，降解率可达81%，O2−是关键氧化物质。此外，5‐Ti/(I/S)复合材料具有良好的稳定性和重复性。
{"title":"Photocatalytic Degradation of Rhodamine B by TiO2 Pillared Illite/Smectite (Ti/(I/S)) under Visible‐Light Irradiation","authors":"Jing Yang, Jieqing Long, Chuanfang Xie, Yongqian Wang, Xiande Yang, Liangmin Wei","doi":"10.1002/crat.202100079","DOIUrl":"https://doi.org/10.1002/crat.202100079","url":null,"abstract":"Different Ti/(I/S) composites are synthesized by sol‐gel method. The microstructure, interfacial and optical properties of the obtained different Ti/(I/S) composites are characterized by scanning electron microscope (SEM), transmission electron microscope (TEM), X‐ray diffraction (XRD), surface area measurement (BET), and UV–vis diffused reflectance spectroscopy (UV‐Vis DRS). The results show that 5‐Ti/(I/S) composite has an obvious photocatalytic activity to rhodamine B (RhB) and the degradation rate can reach 81%, ·O2− is the key oxidative species. Moreover, 5‐Ti/(I/S) composite has good stability and repeatability.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2021-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87157736","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}
M. Zhang, Yufei Guo, Zhao Guo, Lisheng Zhang, Gang Wang, Baoling Li
In this paper, a cellular automata‐finite difference (CA‐FD) model is established to simulate the microstructure evolution in the laser cladding process. The microtemperature field, crystal nucleation, and growth in the solidification process of Inconel 625 alloy cladding layer are researched, and the effects of different cladding process parameters on crystal growth are studied. The CA‐FD model is improved based on the temperature and sequence of phase formation in the solidification process of the cladding layer, so as to realize the simulation study of the phase transformation process in the Inconel 625 alloy cladding layer. Finally, the laser cladding experiment of Inconel 625 alloy is carried out, and the simulation results are verified.
{"title":"Microstructure Evolution Simulation of Laser Cladding Process Based on CA‐FD Model","authors":"M. Zhang, Yufei Guo, Zhao Guo, Lisheng Zhang, Gang Wang, Baoling Li","doi":"10.1002/crat.202100050","DOIUrl":"https://doi.org/10.1002/crat.202100050","url":null,"abstract":"In this paper, a cellular automata‐finite difference (CA‐FD) model is established to simulate the microstructure evolution in the laser cladding process. The microtemperature field, crystal nucleation, and growth in the solidification process of Inconel 625 alloy cladding layer are researched, and the effects of different cladding process parameters on crystal growth are studied. The CA‐FD model is improved based on the temperature and sequence of phase formation in the solidification process of the cladding layer, so as to realize the simulation study of the phase transformation process in the Inconel 625 alloy cladding layer. Finally, the laser cladding experiment of Inconel 625 alloy is carried out, and the simulation results are verified.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2021-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76879804","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}
Shi-yong Tan, Wei Zhang, Feng Jiao, Yongchuan Zhou, Lu Yang, Wenwu Shi, Zhiguo Wang
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.
{"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":null,"pages":null},"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}
Djillali Benziadi, M. Berber, M. Mebrek, T. Ouahrani, Mohammed El Keurti, A. Boudali
In order to unveil the effect of interstitial V‐doped SrO compound an ab initio calculation is carried out within the FP‐LAPW+lo method. To do this task, the modified GGA‐PBEsol potential is employed to predict structural, electronic, and magnetic properties of two alloys, SrV0.125O and SrV0.25O. The lattice parameters are found in good agreement with the existing theoretical and experimental data. The calculation shows both SrV0.125O and SrV0.25O alloys are energetically and mechanically stable. The interstitial doping changes the ionic nature of the SrO compound in half‐metallic ferromagnetic comportment one, with a spin polarization of 100% at the Fermi level. Magnetic properties are also predicted. After a deep analysis, the low magnetic moment is attributed to the strong hybridization of O‐p‐V‐d orbitals.
{"title":"Structural, Elastic, Electronic, and Magnetic Properties of Interstitial V‐Doped SrO (SrVxO): FP‐LAPW Method","authors":"Djillali Benziadi, M. Berber, M. Mebrek, T. Ouahrani, Mohammed El Keurti, A. Boudali","doi":"10.1002/crat.202100071","DOIUrl":"https://doi.org/10.1002/crat.202100071","url":null,"abstract":"In order to unveil the effect of interstitial V‐doped SrO compound an ab initio calculation is carried out within the FP‐LAPW+lo method. To do this task, the modified GGA‐PBEsol potential is employed to predict structural, electronic, and magnetic properties of two alloys, SrV0.125O and SrV0.25O. The lattice parameters are found in good agreement with the existing theoretical and experimental data. The calculation shows both SrV0.125O and SrV0.25O alloys are energetically and mechanically stable. The interstitial doping changes the ionic nature of the SrO compound in half‐metallic ferromagnetic comportment one, with a spin polarization of 100% at the Fermi level. Magnetic properties are also predicted. After a deep analysis, the low magnetic moment is attributed to the strong hybridization of O‐p‐V‐d orbitals.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2021-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80807246","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}
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.
{"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":null,"pages":null},"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}
{"title":"(Crystal Research and Technology 9/2021)","authors":"","doi":"10.1002/crat.202170026","DOIUrl":"https://doi.org/10.1002/crat.202170026","url":null,"abstract":"","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84818054","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}
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