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":"53 1","pages":""},"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":"16 1","pages":""},"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":"294 1","pages":""},"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":"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}
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":"10 1","pages":""},"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":"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}
{"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":"20 1","pages":""},"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}
{"title":"Masthead: Crystal Research and Technology 9'2021","authors":"","doi":"10.1002/crat.202170027","DOIUrl":"https://doi.org/10.1002/crat.202170027","url":null,"abstract":"","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":"103 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79409848","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}
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.
{"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}
Zilin Cui, Xin Zhang, Yuhong Xu, Guangjiu Lei, Heng Li, Yiqin Zhu, Jun Hu, S. Geng, Qi-jun Liu, Y. Ni, Haifeng Liu, Xianqu Wang, Jie Huang, Hai Liu, Jun Cheng, Changjian Tang
Using the first‐principles method based on the density functional theory, hydrogen diffusion, electron structure, and mechanical properties of hydrogen impurity in W15V structure are investigated in this paper. It is found that in W‐V lattice the single H atom tends to be located in the tetrahedral interstitial site nearest to V atom with the solution energy of 0.614 eV. The calculation of energy barriers shows that the V doping can be helpful to trap H atoms near the V atom. The analysis of the elastic moduli shows that the V‐alloying can decrease the strength and improve the ductility of pure W. In addition, the H impurity further enhances this situation. Besides, the effect of H impurity on pure W is greater than W15V structure. The results of this study offer a useful database for the research of W‐based alloys for plasma facing materials (PFMs).
{"title":"First‐Principles Investigation of the Effect of Vanadium Doping on Hydrogen Incorporation in Tungsten","authors":"Zilin Cui, Xin Zhang, Yuhong Xu, Guangjiu Lei, Heng Li, Yiqin Zhu, Jun Hu, S. Geng, Qi-jun Liu, Y. Ni, Haifeng Liu, Xianqu Wang, Jie Huang, Hai Liu, Jun Cheng, Changjian Tang","doi":"10.1002/crat.202100115","DOIUrl":"https://doi.org/10.1002/crat.202100115","url":null,"abstract":"Using the first‐principles method based on the density functional theory, hydrogen diffusion, electron structure, and mechanical properties of hydrogen impurity in W15V structure are investigated in this paper. It is found that in W‐V lattice the single H atom tends to be located in the tetrahedral interstitial site nearest to V atom with the solution energy of 0.614 eV. The calculation of energy barriers shows that the V doping can be helpful to trap H atoms near the V atom. The analysis of the elastic moduli shows that the V‐alloying can decrease the strength and improve the ductility of pure W. In addition, the H impurity further enhances this situation. Besides, the effect of H impurity on pure W is greater than W15V structure. The results of this study offer a useful database for the research of W‐based alloys for plasma facing materials (PFMs).","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":"29 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2021-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82245858","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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