ADVANCES IN BASIC SCIENCE (ICABS 2019)最新文献_第6页

Synthesis and characterization of As40Se60 nanostructured film As40Se60纳米结构薄膜的合成与表征

ADVANCES IN BASIC SCIENCE (ICABS 2019) Pub Date : 2019-08-29 DOI: 10.1063/1.5122408

H. Khan, S. Islam, P. Dwivedi, M. Husain, M. Zulfequar

引用次数: 0

Natural bond orbital analysis of creatinine: A DFT approach study 肌酐的自然键轨道分析:DFT方法的研究

ADVANCES IN BASIC SCIENCE (ICABS 2019) Pub Date : 2019-08-29 DOI: 10.1063/1.5122636

Maheswata Moharana, S. Sahu, S. K. Pattanayak

{"title":"Natural bond orbital analysis of creatinine: A DFT approach study","authors":"Maheswata Moharana, S. Sahu, S. K. Pattanayak","doi":"10.1063/1.5122636","DOIUrl":"https://doi.org/10.1063/1.5122636","url":null,"abstract":"We have studied different interactions on the basis of the NBO analysis of both conformer of creatinine by using density function theory method. The energy between donor of C1-C3 and acceptor of C2-N8 is 1.69 kcal/mol, donor of C1 - C3 and acceptor of N6 - C11 is 3.96 kcal/mol for amino isomer. However we found the energy difference between C1 - N 6 and C 2 - N9 is 3.90 kcal/mol, C2 - N6 and N7 - H8 is 2.42 kcal/mol and C3 - N7 and C2 - N9 is 3.61 kcal/mol. The occupancy for C1-C3, C1-H4,C1-H5 and C1-N6 are 1.98294,1.97219,1.97491 and1.98091 respectively for amino isomer. For imino isomer we found the occupancy for C1 - C3, C1 - H4, C1 - N6, C3- O11 are 1.97607, 1.97033,1.98459 and 1.99574 respectively. These interaction energies are responsible for stabilization and also some nonbonding interactions enhance the stability.We have studied different interactions on the basis of the NBO analysis of both conformer of creatinine by using density function theory method. The energy between donor of C1-C3 and acceptor of C2-N8 is 1.69 kcal/mol, donor of C1 - C3 and acceptor of N6 - C11 is 3.96 kcal/mol for amino isomer. However we found the energy difference between C1 - N 6 and C 2 - N9 is 3.90 kcal/mol, C2 - N6 and N7 - H8 is 2.42 kcal/mol and C3 - N7 and C2 - N9 is 3.61 kcal/mol. The occupancy for C1-C3, C1-H4,C1-H5 and C1-N6 are 1.98294,1.97219,1.97491 and1.98091 respectively for amino isomer. For imino isomer we found the occupancy for C1 - C3, C1 - H4, C1 - N6, C3- O11 are 1.97607, 1.97033,1.98459 and 1.99574 respectively. These interaction energies are responsible for stabilization and also some nonbonding interactions enhance the stability.","PeriodicalId":7262,"journal":{"name":"ADVANCES IN BASIC SCIENCE (ICABS 2019)","volume":"116 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89421475","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Shape dependence of elastic moduli of metallic nanoparticles 金属纳米颗粒弹性模量的形状依赖性

ADVANCES IN BASIC SCIENCE (ICABS 2019) Pub Date : 2019-08-29 DOI: 10.1063/1.5122603

B. K. Pandey, Ratan Lal Jaiswal, Sachin

{"title":"Shape dependence of elastic moduli of metallic nanoparticles","authors":"B. K. Pandey, Ratan Lal Jaiswal, Sachin","doi":"10.1063/1.5122603","DOIUrl":"https://doi.org/10.1063/1.5122603","url":null,"abstract":"The variation of physical properties of nanomaterials have been a matter of great debate in the recent decades. Different researchers have reported drastic change in the physical properties of metals at their nano scale with their different shapes. In the present work, we have computed the theoretical values of Young’s modulus and Bulk Modulus of ofAluminium (Al), Nickel (Ni) and Silver (Ag) having their size less than 30 nm with different shapes (i.e. for spherical and non-spherical). For computation we have consider the fundamental relation of cohesive energy with melting point. Variation in elastic constants has been interpreted on the basis of the presence of number of surface atoms due to the change in surface to volume ratio of metals at the nano level. The physical properties change in different manner due to their shape factor. In present study it is found that there is a drastic change in the physical properties of nanomaterials below 20 nanometers. This study also shows that the shape of nanoparticles plays an important role to affect their physical properties.The variation of physical properties of nanomaterials have been a matter of great debate in the recent decades. Different researchers have reported drastic change in the physical properties of metals at their nano scale with their different shapes. In the present work, we have computed the theoretical values of Young’s modulus and Bulk Modulus of ofAluminium (Al), Nickel (Ni) and Silver (Ag) having their size less than 30 nm with different shapes (i.e. for spherical and non-spherical). For computation we have consider the fundamental relation of cohesive energy with melting point. Variation in elastic constants has been interpreted on the basis of the presence of number of surface atoms due to the change in surface to volume ratio of metals at the nano level. The physical properties change in different manner due to their shape factor. In present study it is found that there is a drastic change in the physical properties of nanomaterials below 20 nanometers. This study also shows that the shape of nanopar...","PeriodicalId":7262,"journal":{"name":"ADVANCES IN BASIC SCIENCE (ICABS 2019)","volume":"7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80295853","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

The melting mechanisms of UO2 nanocrystals: A molecular dynamics simulation UO2纳米晶的熔化机制:分子动力学模拟

ADVANCES IN BASIC SCIENCE (ICABS 2019) Pub Date : 2019-08-29 DOI: 10.1063/1.5122324

K. Nekrasov, A. Boyarchenkov, Sanjeev K. Gupta, A. Kupryazhkin

{"title":"The melting mechanisms of UO2 nanocrystals: A molecular dynamics simulation","authors":"K. Nekrasov, A. Boyarchenkov, Sanjeev K. Gupta, A. Kupryazhkin","doi":"10.1063/1.5122324","DOIUrl":"https://doi.org/10.1063/1.5122324","url":null,"abstract":"A molecular dynamics simulation of the melting of UO2 nanocrystals of the optimal truncated octahedron shape in the size range from 4317 to 381174 ions was carried out. The dependence of the melting temperature of the nanocrystals on the size was obtained at the time of evolution of the model system up to 150 ns. This dependence was characterized by nonlinearity caused by a change in the melting mechanism corresponding to the transition from larger nanocrystals to smaller ones. The nanocrystals containing more than 20 000 ions undergo the phase transition as a result of the formation of the surface melt on a single (111) face, which caused the irreversible propagation of the melt into the bulk. Smaller crystallites could melt at temperatures below the crystallization temperature of the (111) face, provided that two adjacent faces melt simultaneously due to the thermal activation. The difference in melting temperatures of the largest and smallestmodel crystals was 320K, which corresponds to the experimental estimates.A molecular dynamics simulation of the melting of UO2 nanocrystals of the optimal truncated octahedron shape in the size range from 4317 to 381174 ions was carried out. The dependence of the melting temperature of the nanocrystals on the size was obtained at the time of evolution of the model system up to 150 ns. This dependence was characterized by nonlinearity caused by a change in the melting mechanism corresponding to the transition from larger nanocrystals to smaller ones. The nanocrystals containing more than 20 000 ions undergo the phase transition as a result of the formation of the surface melt on a single (111) face, which caused the irreversible propagation of the melt into the bulk. Smaller crystallites could melt at temperatures below the crystallization temperature of the (111) face, provided that two adjacent faces melt simultaneously due to the thermal activation. The difference in melting temperatures of the largest and smallestmodel crystals was 320K, which corresponds to the experimenta...","PeriodicalId":7262,"journal":{"name":"ADVANCES IN BASIC SCIENCE (ICABS 2019)","volume":"31 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82367130","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

The role of correlated hopping on magnetic properties of spin-1/2 Falicov-Kimball model on a triangular lattice 三角晶格上相关跳变对自旋1/2 Falicov-Kimball模型磁性能的影响

ADVANCES IN BASIC SCIENCE (ICABS 2019) Pub Date : 2019-08-29 DOI: 10.1063/1.5122446

Sant Kumar, M. Rangi, I. Singh

{"title":"The role of correlated hopping on magnetic properties of spin-1/2 Falicov-Kimball model on a triangular lattice","authors":"Sant Kumar, M. Rangi, I. Singh","doi":"10.1063/1.5122446","DOIUrl":"https://doi.org/10.1063/1.5122446","url":null,"abstract":"Numerical diagonalization technique and Monte-Carlo simulation algorithm method is used to study the magnetic properties of spin-1/2 Falicov-Kimball model (FKM) on a triangular lattice. We have incorporated the correlated hopping (t′) term between d- and f- electrons to obtain various interesting ground state magnetic configurations. e.g. long range ferromagnetic (FM) and anti- ferromagnetic (AFM) binary alloy type and segregated phase of localized (f-) electrons are observed at different values of t′ and One-third filling i.e n = 1/3. Positive value of t′ is observed to drive the system towards phase segregation.Numerical diagonalization technique and Monte-Carlo simulation algorithm method is used to study the magnetic properties of spin-1/2 Falicov-Kimball model (FKM) on a triangular lattice. We have incorporated the correlated hopping (t′) term between d- and f- electrons to obtain various interesting ground state magnetic configurations. e.g. long range ferromagnetic (FM) and anti- ferromagnetic (AFM) binary alloy type and segregated phase of localized (f-) electrons are observed at different values of t′ and One-third filling i.e n = 1/3. Positive value of t′ is observed to drive the system towards phase segregation.","PeriodicalId":7262,"journal":{"name":"ADVANCES IN BASIC SCIENCE (ICABS 2019)","volume":"16 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72981051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Rietveld refinement and structural characterization of powder ZnFe2O4 synthesized through coprecipitation method 共沉淀法合成粉末ZnFe2O4的Rietveld细化及结构表征

ADVANCES IN BASIC SCIENCE (ICABS 2019) Pub Date : 2019-08-29 DOI: 10.1063/1.5122522

Seema, Sunil Rohilla

{"title":"Rietveld refinement and structural characterization of powder ZnFe2O4 synthesized through coprecipitation method","authors":"Seema, Sunil Rohilla","doi":"10.1063/1.5122522","DOIUrl":"https://doi.org/10.1063/1.5122522","url":null,"abstract":"This article describes the synthesis of powdered ZnFe2O4 (zinc ferrite) using coprecipitation method. The obtained samples were structurally characterized using XRD (X ray diffraction). The diffraction data of the. prepared samples were refined using full pattern fitting by the Rietveld method. The diffractogram of the samples has shown the formation of cubic spinel structure corresponding to the space group Fd-3m. The wyckoff positions, discrepancy factor and interatomic distance have been calculated. The lower values of profile parameters such as Rb, Rwp, Rexp, χ2 indicated that the calculated diffraction pattern is in fair agreement with observed pattern. Some applications of nanosize zinc ferrite have also been highlighted.This article describes the synthesis of powdered ZnFe2O4 (zinc ferrite) using coprecipitation method. The obtained samples were structurally characterized using XRD (X ray diffraction). The diffraction data of the. prepared samples were refined using full pattern fitting by the Rietveld method. The diffractogram of the samples has shown the formation of cubic spinel structure corresponding to the space group Fd-3m. The wyckoff positions, discrepancy factor and interatomic distance have been calculated. The lower values of profile parameters such as Rb, Rwp, Rexp, χ2 indicated that the calculated diffraction pattern is in fair agreement with observed pattern. Some applications of nanosize zinc ferrite have also been highlighted.","PeriodicalId":7262,"journal":{"name":"ADVANCES IN BASIC SCIENCE (ICABS 2019)","volume":"4 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76588756","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 6

Analysis of effect of Ag+ ion on microstructure and elemental distribution of strontium W-type hexaferrites Ag+离子对w型锶六铁氧体微观结构及元素分布的影响分析

ADVANCES IN BASIC SCIENCE (ICABS 2019) Pub Date : 2019-08-29 DOI: 10.1063/1.5122517

Rohit Jasrotia, V. Singh, R. Sharma, Pawan Kumar, Mahavir Singh

{"title":"Analysis of effect of Ag+ ion on microstructure and elemental distribution of strontium W-type hexaferrites","authors":"Rohit Jasrotia, V. Singh, R. Sharma, Pawan Kumar, Mahavir Singh","doi":"10.1063/1.5122517","DOIUrl":"https://doi.org/10.1063/1.5122517","url":null,"abstract":"Nano-sized particles of W-type hexaferrites having chemical composition SrCo2AgxFe16-xO27 (x = 0.0, 0.1, 0.2, 0.3) was synthesized by sol gel auto-combustion technique. The structural, morphological and elemental distribution of synthesized nanohexaferrites was studied by using techniques such as XRD, FESEM, EDS. From the XRD analysis, the crystallite size is found to be in the range of 51-61 nm calculated by using Debye-Scherrer formula which means crystallite size increases with increase in silver concentration. FESEM analysis revealed that grains are hexagonal in shape. The EDS spectra of the prepared samples confirming the formation of pure nanohexaferrites and elemental composition infer that no elements except strontium, cobalt, silver, iron and oxygen are present in the synthesized samples.Nano-sized particles of W-type hexaferrites having chemical composition SrCo2AgxFe16-xO27 (x = 0.0, 0.1, 0.2, 0.3) was synthesized by sol gel auto-combustion technique. The structural, morphological and elemental distribution of synthesized nanohexaferrites was studied by using techniques such as XRD, FESEM, EDS. From the XRD analysis, the crystallite size is found to be in the range of 51-61 nm calculated by using Debye-Scherrer formula which means crystallite size increases with increase in silver concentration. FESEM analysis revealed that grains are hexagonal in shape. The EDS spectra of the prepared samples confirming the formation of pure nanohexaferrites and elemental composition infer that no elements except strontium, cobalt, silver, iron and oxygen are present in the synthesized samples.","PeriodicalId":7262,"journal":{"name":"ADVANCES IN BASIC SCIENCE (ICABS 2019)","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75186503","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 21

Structural and elastic properties of PuS, PuSe and PuTe pu、PuSe和PuTe的结构和弹性性能

ADVANCES IN BASIC SCIENCE (ICABS 2019) Pub Date : 2019-08-29 DOI: 10.1063/1.5122330

B. S. Arya, M. Aynyas

{"title":"Structural and elastic properties of PuS, PuSe and PuTe","authors":"B. S. Arya, M. Aynyas","doi":"10.1063/1.5122330","DOIUrl":"https://doi.org/10.1063/1.5122330","url":null,"abstract":"We have investigated the structural phase transition and higher order elastic constants of plutonium chalcogenides (PuX, X=S,Se,Te) using three body interaction potential (TBIP). The three body interaction arises from the electron-shell deformation when the nearest–neighbor ions overlap. This method has been found quite satisfactory in the case of other alkaline earth chalcogenides. The calculated equation of states of plutonium chalcogenides have been compared with high pressure X-ray diffraction data. The theoretically predicted phase transition pressure and other structural properties for these compounds agree reasonably well with the measured values. We have also reported the second and third order elastic constants and second order pressure derivatives. The variation of second order elastic constants (SOEC) is also presented.We have investigated the structural phase transition and higher order elastic constants of plutonium chalcogenides (PuX, X=S,Se,Te) using three body interaction potential (TBIP). The three body interaction arises from the electron-shell deformation when the nearest–neighbor ions overlap. This method has been found quite satisfactory in the case of other alkaline earth chalcogenides. The calculated equation of states of plutonium chalcogenides have been compared with high pressure X-ray diffraction data. The theoretically predicted phase transition pressure and other structural properties for these compounds agree reasonably well with the measured values. We have also reported the second and third order elastic constants and second order pressure derivatives. The variation of second order elastic constants (SOEC) is also presented.","PeriodicalId":7262,"journal":{"name":"ADVANCES IN BASIC SCIENCE (ICABS 2019)","volume":"3 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76087973","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Nanoscale engineered surfaces for cooling in electronic devices 用于电子设备冷却的纳米级工程表面

ADVANCES IN BASIC SCIENCE (ICABS 2019) Pub Date : 2019-08-29 DOI: 10.1063/1.5122483

P. Shandilya, A. Shaji, K. Sankaran

引用次数: 1

Structural phase transitions and thermal stability in Cu-based 2D inorganic-organic hybrid perovskite systems cu基二维无机-有机杂化钙钛矿体系的结构相变和热稳定性

ADVANCES IN BASIC SCIENCE (ICABS 2019) Pub Date : 2019-08-29 DOI: 10.1063/1.5122329

M. Bochalya, P. K. Kanaujia, G. Prakash, Sunil Kumar

{"title":"Structural phase transitions and thermal stability in Cu-based 2D inorganic-organic hybrid perovskite systems","authors":"M. Bochalya, P. K. Kanaujia, G. Prakash, Sunil Kumar","doi":"10.1063/1.5122329","DOIUrl":"https://doi.org/10.1063/1.5122329","url":null,"abstract":"Structural phase transitions and thermal stability inlead-free layered inorganic-organic (IO) hybrid systems are reported. Copper chloride-based (C12H25NH3)2CuCl4 and (C6H9C2H4NH3)2CuCl4 systemsshow better stability against copper bromide-based (C12H25NH3)2CuBr4 and (C6H9C2H4NH3)2CuBr4 systems. These IO hybrids exhibit multiple solid-solid structural phase transitions depending upon the length of alkylammonium chain and arrangement of metal-halogen network. The estimated decomposition temperatures are 202°C, 117°C, 187°C, and 102°C for (C12H25NH3)2CuCl4, (C6H9C2H4NH3)2CuCl4, (C12H25NH3)2CuBr4, and (C6H9C2H4NH3)2CuBr4, respectively. The optoelectronic and other properties of these materials can be tuned by selecting proper composition of organic and metal halides during solution processed growth.Structural phase transitions and thermal stability inlead-free layered inorganic-organic (IO) hybrid systems are reported. Copper chloride-based (C12H25NH3)2CuCl4 and (C6H9C2H4NH3)2CuCl4 systemsshow better stability against copper bromide-based (C12H25NH3)2CuBr4 and (C6H9C2H4NH3)2CuBr4 systems. These IO hybrids exhibit multiple solid-solid structural phase transitions depending upon the length of alkylammonium chain and arrangement of metal-halogen network. The estimated decomposition temperatures are 202°C, 117°C, 187°C, and 102°C for (C12H25NH3)2CuCl4, (C6H9C2H4NH3)2CuCl4, (C12H25NH3)2CuBr4, and (C6H9C2H4NH3)2CuBr4, respectively. The optoelectronic and other properties of these materials can be tuned by selecting proper composition of organic and metal halides during solution processed growth.","PeriodicalId":7262,"journal":{"name":"ADVANCES IN BASIC SCIENCE (ICABS 2019)","volume":"8 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79066759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 4