First principles calculations of the second and third order elastic constants of the cubic silicon carbide β-SiC have been accomplished using the density functional theory within the local density approximationand the pseudopotential plane-wave method with the Hartwigsen Goedecker Hutter scheme. The secondorder elastic constants Cij compared fairly well with those previously measured by one of us using theBrillouin light scattering technique (P. Djemia) [1]. The ab-initio calculations include parameterspressure dependence determinations in relation with the structural transformation from a zinc Blende toa rocksalt structure. The transition pressure at which arises elastic instabilities is found to be Pt = 113GPa. Also, we investigate the effects of anharmonicity by calculating the third order elastic constantsC_ijk . The experimental values are still unknown and comparisons with our calculations are suitable in thefuture.
{"title":"Theoretical study of second and third order elastic constants of β-SiC","authors":"N. Lebga, K. Bouamama, P. Djemia, M. Chérif","doi":"10.58452/jpcr.v1i2.23","DOIUrl":"https://doi.org/10.58452/jpcr.v1i2.23","url":null,"abstract":"First principles calculations of the second and third order elastic constants of the cubic silicon carbide β-SiC have been accomplished using the density functional theory within the local density approximationand the pseudopotential plane-wave method with the Hartwigsen Goedecker Hutter scheme. The secondorder elastic constants Cij compared fairly well with those previously measured by one of us using theBrillouin light scattering technique (P. Djemia) [1]. The ab-initio calculations include parameterspressure dependence determinations in relation with the structural transformation from a zinc Blende toa rocksalt structure. The transition pressure at which arises elastic instabilities is found to be Pt = 113GPa. Also, we investigate the effects of anharmonicity by calculating the third order elastic constantsC_ijk . The experimental values are still unknown and comparisons with our calculations are suitable in thefuture. \u0000 \u0000 ","PeriodicalId":398939,"journal":{"name":"Journal of Physical & Chemical Research","volume":"42 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114489658","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}
Assia Yousfi, A. Bencheikh, Madjeda Kherif, Abdeljalil Benstiti, Saoussane Chabou, O. Boumeddine
In this paper, we analytically demonstrate the propagation of a useful structured light laser beam;namely, the vortex Laguerre-Gaussian beam, the latter is an eigenmode of free space propagation,which is invariant under propagation in lossless systems. Through some numerical simulations, weshow the main spatial features of such interesting beams.
{"title":"Free space dynamics of Laguerre-Gaussian-vortex beam","authors":"Assia Yousfi, A. Bencheikh, Madjeda Kherif, Abdeljalil Benstiti, Saoussane Chabou, O. Boumeddine","doi":"10.58452/jpcr.v1i2.22","DOIUrl":"https://doi.org/10.58452/jpcr.v1i2.22","url":null,"abstract":"In this paper, we analytically demonstrate the propagation of a useful structured light laser beam;namely, the vortex Laguerre-Gaussian beam, the latter is an eigenmode of free space propagation,which is invariant under propagation in lossless systems. Through some numerical simulations, weshow the main spatial features of such interesting beams. \u0000 ","PeriodicalId":398939,"journal":{"name":"Journal of Physical & Chemical Research","volume":"83 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124627208","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}
S. Daoudi, Houria Rakhroukh, Yazid Kasri, A. Kahoul
Dans ce travail, sur la base des données expérimentales publiées dans la littérature, nous proposonsune fonction analytique qui permettra de déduire les valeurs empiriques du rapport d'intensité Kβ/Kαpour des éléments de Z = 11 à 30. Les résultats obtenus ont été présentés sous forme tabulaire etont été comparés aux travaux théoriques, empiriques et expérimentaux.
{"title":"Calcul empirique du rapport d'intensité (K β/Kα) pour les élements lègers de 11Na à 30Zn","authors":"S. Daoudi, Houria Rakhroukh, Yazid Kasri, A. Kahoul","doi":"10.58452/jpcr.v1i2.25","DOIUrl":"https://doi.org/10.58452/jpcr.v1i2.25","url":null,"abstract":"Dans ce travail, sur la base des données expérimentales publiées dans la littérature, nous proposonsune fonction analytique qui permettra de déduire les valeurs empiriques du rapport d'intensité Kβ/Kαpour des éléments de Z = 11 à 30. Les résultats obtenus ont été présentés sous forme tabulaire etont été comparés aux travaux théoriques, empiriques et expérimentaux. \u0000 \u0000 ","PeriodicalId":398939,"journal":{"name":"Journal of Physical & Chemical Research","volume":"31 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131813389","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}
Farouk Bengasmia, Ammar Bengasmia, Lotfi Boutahar, H. Rekab-Djabri, S. Daoud
Ab-initio calculations were performed to investigate the ground state and hydrostatic pressure effecton the structural properties of GaSb semiconducting material. The projected augmented wavepseudopotentials (PAW) approach in the framework of the density functional theory (DFT) asimplemented in the Quantum Espresso code was used. The exchange-correlation functional wasdescribed with the generalized gradient approximation (GGA). Utilizing the energy - volume (E-V)data, our values of the equilibrium lattice constant, the bulk modulus, and the pressure derivative ofthe bulk modulus of GaSb semiconductor obtained from the Birch–Murnaghan equation of statewere found 6.220 Å, 44.84 GPa and 4.22, respectively. Our obtained data agree well with theavailable experimental values and other theoretical data of the literature. In addition, the meltingpoint, the lattice thermal expansion coefficient and the microhardness of our material of interestwere also calculated and compared with the available experimental data of the literature.
{"title":"Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations","authors":"Farouk Bengasmia, Ammar Bengasmia, Lotfi Boutahar, H. Rekab-Djabri, S. Daoud","doi":"10.58452/jpcr.v1i2.24","DOIUrl":"https://doi.org/10.58452/jpcr.v1i2.24","url":null,"abstract":"Ab-initio calculations were performed to investigate the ground state and hydrostatic pressure effecton the structural properties of GaSb semiconducting material. The projected augmented wavepseudopotentials (PAW) approach in the framework of the density functional theory (DFT) asimplemented in the Quantum Espresso code was used. The exchange-correlation functional wasdescribed with the generalized gradient approximation (GGA). Utilizing the energy - volume (E-V)data, our values of the equilibrium lattice constant, the bulk modulus, and the pressure derivative ofthe bulk modulus of GaSb semiconductor obtained from the Birch–Murnaghan equation of statewere found 6.220 Å, 44.84 GPa and 4.22, respectively. Our obtained data agree well with theavailable experimental values and other theoretical data of the literature. In addition, the meltingpoint, the lattice thermal expansion coefficient and the microhardness of our material of interestwere also calculated and compared with the available experimental data of the literature. \u0000 \u0000 ","PeriodicalId":398939,"journal":{"name":"Journal of Physical & Chemical Research","volume":"28 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133368114","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}
In this paper we present the results of a Monte Carlo simulation of the effects of neutronevaporation on the angular and energy dispersions in neutron-rich nuclei as a function of the massnumber A, the kinetic energy E and the number of emitted neutrons. We based our simulation on theassumption of an isotropic random distribution for the neutron emission angles in space and on aMaxwell-Boltzmann distribution for the kinetic energy of the evaporated neutrons. Our resultsconfirm large angular and energy dispersions for light, low-energy nuclei and for high neutronchannels.
{"title":"Angular and energy dispersion in neutron-rich nuclei by neutron evaporation: A Monte Carlo simulation","authors":"F. Khalfallah, Leila Chia","doi":"10.58452/jpcr.v1i2.20","DOIUrl":"https://doi.org/10.58452/jpcr.v1i2.20","url":null,"abstract":" \u0000In this paper we present the results of a Monte Carlo simulation of the effects of neutronevaporation on the angular and energy dispersions in neutron-rich nuclei as a function of the massnumber A, the kinetic energy E and the number of emitted neutrons. We based our simulation on theassumption of an isotropic random distribution for the neutron emission angles in space and on aMaxwell-Boltzmann distribution for the kinetic energy of the evaporated neutrons. Our resultsconfirm large angular and energy dispersions for light, low-energy nuclei and for high neutronchannels. \u0000 ","PeriodicalId":398939,"journal":{"name":"Journal of Physical & Chemical Research","volume":"14 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130265244","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}
In this paper, we introduce a new kind of vector flat-top-laser beam;we call it higher-order vector flat-top beam. We generate such laserbeam, by the incoherent superposition of two orthogonal modes inpolarization (Horizontal and vertical polarizations). The two basicmodes are; the fundamental-Gaussian beam (LG 00 ) and one Higher-order-Vortex-Laguerre-Gaussian beam (LG 0l ) with differenttopological charges of (l = 1, l = 2, and l = 3). The resulting beamhas almost a uniform intensity, and it is invariant under propagation inlossless systems. We believe that the resulting laser beam will haveapplications in laser material processing and laser micromachining.
本文介绍了一种新的矢量平顶激光束，我们称之为高阶矢量平顶激光束。我们通过两种正交偏振模式(水平偏振和垂直偏振)的非相干叠加来产生这样的激光束。两种基本模式是;不同拓扑电荷为(l = 1, l = 2和l = 3)的基高斯光束(lg00)和高阶涡旋-拉盖尔-高斯光束(lg0l)。得到的光束具有几乎均匀的强度，并且在无损系统中传播时是不变的。我们相信所产生的激光束将在激光材料加工和激光微加工中得到应用。
{"title":"Vector flat-top beam with Higher-order","authors":"Madjeda Kherif","doi":"10.58452/jpcr.v1i1.28","DOIUrl":"https://doi.org/10.58452/jpcr.v1i1.28","url":null,"abstract":"In this paper, we introduce a new kind of vector flat-top-laser beam;we call it higher-order vector flat-top beam. We generate such laserbeam, by the incoherent superposition of two orthogonal modes inpolarization (Horizontal and vertical polarizations). The two basicmodes are; the fundamental-Gaussian beam (LG 00 ) and one Higher-order-Vortex-Laguerre-Gaussian beam (LG 0l ) with differenttopological charges of (l = 1, l = 2, and l = 3). The resulting beamhas almost a uniform intensity, and it is invariant under propagation inlossless systems. We believe that the resulting laser beam will haveapplications in laser material processing and laser micromachining. \u0000 \u0000 ","PeriodicalId":398939,"journal":{"name":"Journal of Physical & Chemical Research","volume":"7 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122224596","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}
In this work, we present a detailed study of the on-axis intensitydistribution of the Laguerre-Gaussian beam with no azimuthal index,diffracted by an opaque disk, by means of numerical simulation ofFresnel-Kirchhoff diffraction integral. We investigate the effect of theopaque disk size, the beam order, the beam waist, and the focal length.The results show that different focal phenomena may occur includingthe focal shift, focal split, and focal switch.
{"title":"The on-axis intensity behavior of the diffracted Laguerre-Gaussian beam, LGp , by an opaque disk","authors":"S. Chabou, A. Bencheikh","doi":"10.58452/jpcr.v1i1.26","DOIUrl":"https://doi.org/10.58452/jpcr.v1i1.26","url":null,"abstract":"In this work, we present a detailed study of the on-axis intensitydistribution of the Laguerre-Gaussian beam with no azimuthal index,diffracted by an opaque disk, by means of numerical simulation ofFresnel-Kirchhoff diffraction integral. We investigate the effect of theopaque disk size, the beam order, the beam waist, and the focal length.The results show that different focal phenomena may occur includingthe focal shift, focal split, and focal switch. \u0000 \u0000 ","PeriodicalId":398939,"journal":{"name":"Journal of Physical & Chemical Research","volume":"113 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114361918","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}
Cyclic voltammetry was used to study the interaction of four quinoline∙ −derivatives with superoxide anion radical (O 2 ). This method is basedon the decrease of the anodic peak current of the superoxide anionradical O∙ 2 − generated electrochemically by the reduction of molecularoxygen O2 dissolved in acetonitrile. The results obtained reveal that allderivatives showed a higher antioxidant activity than the standard usedBHT. The binding parameters of the studied compounds wereestimated in terms of binding constant (kb ), ratio of Binding Constants(K Red ⁄K Ox ) and binding Gibbs free energy (ΔG°). From the results, itappears that the binding constant kb of the tested compounds is veryhigh ranged from 15922 to 26181 L.mol-1 while negative values of ΔG°indicate the spontaneity of the antiradical reaction. It was also foundthat interaction of the reduced form O∙ 2 − with all derivatives is strongerthan the oxidized form O2 with ratio of binding constants values in therange 1.21-159.
采用循环伏安法研究了四种喹啉∙−衍生物与超氧阴离子自由基(o2)的相互作用。该方法是基于通过还原溶解在乙腈中的分子氧O2，使电化学生成的超氧阴离子自由基O∙2−的阳极峰电流降低。结果表明，所有衍生物的抗氧化活性均高于标准使用的bht。用结合常数(kb)、结合常数比(K Red / K Ox)和结合吉布斯自由能(ΔG°)估算了所研究化合物的结合参数。结果表明，所测化合物的结合常数kb在15922 ~ 26181 L.mol-1范围内具有很高的结合常数kb，而负值ΔG°表示抗自由基反应的自发性。还发现，还原型O∙2−与所有衍生物的相互作用都强于氧化型O2，其结合常数比值在1.21 ~ 159之间。
{"title":"Superoxide Anion Radical Interaction With New Quinoline Compounds Measured By Cyclic Voltammetry","authors":"Khaoula Douadi, I. Kaabi","doi":"10.58452/jpcr.v1i1.29","DOIUrl":"https://doi.org/10.58452/jpcr.v1i1.29","url":null,"abstract":"Cyclic voltammetry was used to study the interaction of four quinoline∙ −derivatives with superoxide anion radical (O 2 ). This method is basedon the decrease of the anodic peak current of the superoxide anionradical O∙ 2 − generated electrochemically by the reduction of molecularoxygen O2 dissolved in acetonitrile. The results obtained reveal that allderivatives showed a higher antioxidant activity than the standard usedBHT. The binding parameters of the studied compounds wereestimated in terms of binding constant (kb ), ratio of Binding Constants(K Red ⁄K Ox ) and binding Gibbs free energy (ΔG°). From the results, itappears that the binding constant kb of the tested compounds is veryhigh ranged from 15922 to 26181 L.mol-1 while negative values of ΔG°indicate the spontaneity of the antiradical reaction. It was also foundthat interaction of the reduced form O∙ 2 − with all derivatives is strongerthan the oxidized form O2 with ratio of binding constants values in therange 1.21-159. \u0000 \u0000 ","PeriodicalId":398939,"journal":{"name":"Journal of Physical & Chemical Research","volume":"78 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128317369","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}
Ab-initio calculations from first principle methods were performed toinvestigate the structural properties of perovskite-type hydride NaBeH3material. The pseudopotential plane-wave approach in the framework ofdensity functional theory (DFT) as implemented in the ABINIT codecomputer was used. The exchange-correlation functional for all elementsof our material of interest was described with the local densityapproximation (LDA). Our results of the equilibrium lattice parameter, thebulk modulus, and the pressure derivative of the bulk modulus of cubicNaBeH3 semiconducting material were found at around 3.335 Å (3.339Å), 65.64 GPa and 3.56, respectively. Our data are in good agreementwith the available theoretical data of the literature. In addition, the meltingpoint of our material of interest was calculated and found equal to 1217.45K. To the best of the authors' knowledge, no data is available in theliterature on the melting point of NaBeH 3 material.
用第一性原理方法进行了从头算，研究了钙钛矿型氢化物nabeh3材料的结构性质。采用密度泛函理论(DFT)框架下的伪势平面波方法，并在ABINIT计算机上实现。用局部密度近似(LDA)描述了我们感兴趣的材料中所有元素的交换相关函数。我们的平衡晶格参数，体积模量和立方nabeh3半导体材料的体积模量的压力导数分别在3.335 Å (3.339Å)， 65.64 GPa和3.56左右。我们的数据与现有文献的理论数据符合得很好。此外，计算了我们感兴趣的材料的熔点，发现它等于1217.45K。据作者所知，在NaBeH 3材料熔点的文献中没有可用的数据。
{"title":"Structural properties of NaBeH3 material: Ab-initio calculations","authors":"Merriem Rahrah, N. Lebga","doi":"10.58452/jpcr.v1i1.4","DOIUrl":"https://doi.org/10.58452/jpcr.v1i1.4","url":null,"abstract":"Ab-initio calculations from first principle methods were performed toinvestigate the structural properties of perovskite-type hydride NaBeH3material. The pseudopotential plane-wave approach in the framework ofdensity functional theory (DFT) as implemented in the ABINIT codecomputer was used. The exchange-correlation functional for all elementsof our material of interest was described with the local densityapproximation (LDA). Our results of the equilibrium lattice parameter, thebulk modulus, and the pressure derivative of the bulk modulus of cubicNaBeH3 semiconducting material were found at around 3.335 Å (3.339Å), 65.64 GPa and 3.56, respectively. Our data are in good agreementwith the available theoretical data of the literature. In addition, the meltingpoint of our material of interest was calculated and found equal to 1217.45K. To the best of the authors' knowledge, no data is available in theliterature on the melting point of NaBeH 3 material. \u0000 \u0000 ","PeriodicalId":398939,"journal":{"name":"Journal of Physical & Chemical Research","volume":"47 11","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"113942046","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}
The electrochemical behavior of dibutyl methyl ester p-tert-butylcalix [4] arene compound 1 was studied by cyclic voltammetry. At25°C and scan rate of 20 mVs−1. The anodic peak is affected by scanrate, concentration and temperature is a totally irreversible process.The result shows that there is an irreversible electrochemicaloxidative wave when the potential is more 1.3 V versus Ag/AgCl inan acetonitrile.
{"title":"Electrochemical behavior of dibutyl methyl ester p-tert-butyl calix [4] arene","authors":"Lilia Tabti, M. R. Khelladi","doi":"10.58452/jpcr.v1i1.30","DOIUrl":"https://doi.org/10.58452/jpcr.v1i1.30","url":null,"abstract":"The electrochemical behavior of dibutyl methyl ester p-tert-butylcalix [4] arene compound 1 was studied by cyclic voltammetry. At25°C and scan rate of 20 mVs−1. The anodic peak is affected by scanrate, concentration and temperature is a totally irreversible process.The result shows that there is an irreversible electrochemicaloxidative wave when the potential is more 1.3 V versus Ag/AgCl inan acetonitrile. \u0000 \u0000 ","PeriodicalId":398939,"journal":{"name":"Journal of Physical & Chemical Research","volume":"22 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129980756","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：