We report the study of the mechanical structure and optical properties of lead halide perovskite CH3NH3PbI3 using ab initio methods. The ground state energy calculations were performed within density functional theory and generalized gradient approximation using the pseudopotential method with plane-wave basis sets. The norm conserving pseudopotential was used. The ground state properties of the electronic structure of the perovskite were used and elastic parameters such as bulk modulus B, Young’s modulus E, shear modulus G, and Poisson’s ratio υ were determined and found to be in good agreement with experimental values. The ratio B / G obtained was found to be greater than 1.75. Poisson’s ratio ( υ ) was obtained as 0.25 implying that CH3NH3PbI3 is a ductile material. The absorption coefficient within the energy range of 0 to 6 eV was found to be 5.76 × 105 cm−1 indicating maximum absorption. The absorption coefficient compares well with the available experimental and computed values.
{"title":"First-Principles Calculations to Investigate the Mechanical Structure and Optical Properties of Lead Halide Perovskite CH3NH3PbI3","authors":"Truphena J. Kipkwarkwar, P. Nyawere, C. Maghanga","doi":"10.1155/2022/1565268","DOIUrl":"https://doi.org/10.1155/2022/1565268","url":null,"abstract":"We report the study of the mechanical structure and optical properties of lead halide perovskite CH3NH3PbI3 using ab initio methods. The ground state energy calculations were performed within density functional theory and generalized gradient approximation using the pseudopotential method with plane-wave basis sets. The norm conserving pseudopotential was used. The ground state properties of the electronic structure of the perovskite were used and elastic parameters such as bulk modulus B, Young’s modulus E, shear modulus G, and Poisson’s ratio \u0000 \u0000 υ\u0000 \u0000 were determined and found to be in good agreement with experimental values. The ratio \u0000 \u0000 B\u0000 /\u0000 G\u0000 \u0000 obtained was found to be greater than 1.75. Poisson’s ratio (\u0000 \u0000 υ\u0000 \u0000 ) was obtained as 0.25 implying that CH3NH3PbI3 is a ductile material. The absorption coefficient within the energy range of 0 to 6 eV was found to be 5.76 × 105 cm−1 indicating maximum absorption. The absorption coefficient compares well with the available experimental and computed values.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"41 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84996580","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nanoribbons based on low-dimensional materials are potential candidates for nanoscale spintronics devices. Here, some ferromagnetic silicene nanoribbons with zigzag and Klein edges (N-ZKSiNRs) are constructed. It is demonstrated that the N-ZKSiNRs with various widths (N) are placed in various spin-resolved electronic situations. With the increase of the width parameter N from 4 to 19, the N-ZKSiNRs pass from the indirect-gap bipolar magnetic semiconducting state (BMS) to the bipolar spin-gapless semiconductor (BSGS) and eventually to half-metallicity (HM). Moreover, applying a temperature gradient through the nanoribbons leads to spin-dependent current with the opposite flowing and spin orientations, demonstrating the spin-dependent Seebeck effect (SDSE). Besides, it was found that the BSGS phase is superior to the BMS and HM for generating SDSE. These findings confirm that the ZKSiNRs are promising choices for spin caloritronics devices.
{"title":"Computational Study of Metal-Free Magnetism and Spin-Dependent Seebeck Effect in Silicene Nanoribbons with Zigzag and Klein Edges","authors":"X. Tan, Gang Xu, Youchang Jiang, Dahua Ren","doi":"10.1155/2022/9969776","DOIUrl":"https://doi.org/10.1155/2022/9969776","url":null,"abstract":"Nanoribbons based on low-dimensional materials are potential candidates for nanoscale spintronics devices. Here, some ferromagnetic silicene nanoribbons with zigzag and Klein edges (N-ZKSiNRs) are constructed. It is demonstrated that the N-ZKSiNRs with various widths (N) are placed in various spin-resolved electronic situations. With the increase of the width parameter N from 4 to 19, the N-ZKSiNRs pass from the indirect-gap bipolar magnetic semiconducting state (BMS) to the bipolar spin-gapless semiconductor (BSGS) and eventually to half-metallicity (HM). Moreover, applying a temperature gradient through the nanoribbons leads to spin-dependent current with the opposite flowing and spin orientations, demonstrating the spin-dependent Seebeck effect (SDSE). Besides, it was found that the BSGS phase is superior to the BMS and HM for generating SDSE. These findings confirm that the ZKSiNRs are promising choices for spin caloritronics devices.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"1 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90403896","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Z. Almohaimeed, S. Karamat, R. Akram, Saira Sarwar, A. Javaid, A. Oral
Molybdenum disulfide (MoS2) is an actively pursuing material of the 2D family due to its semiconducting characteristics, making it a potential candidate for nano and optoelectronics application. MoS2 growth from molybdenum and sulphur precursors by chemical vapor depositions (CVD) is used widely, but molybdates’ conversion into MoS2 via CVD is overlooked previously. Direct growth of MoS2 on the desired pattern not only reduces the interfacial defects but also reduces the complexities in device fabrication. In this work, we combine the wet synthesis and chemical vapor deposition method where sodium molybdate and L-cysteine are used to make a solution. With the dip coating, the mixture is coated on the substrates, and then, chemical vapor deposition is used to convert the chemicals into MoS2. Raman spectroscopy revealed the presence of oxysulphides (peaks number value) other than A 1 g and E 2 g 1 , where heat treatment was performed in the presence of Ar gas flow only. On the other hand, the films reducing in the presence of sulphur and argon gas promote only A 1 g and E 2 g 1 peaks of MoS2, which confirms complete transformation. XRD diffraction showed a very small change in the diffraction peaks and value of strain, whereas SEM imaging showed the flakes formation for MoS2 samples which were heated in the presence of sulphur. X-ray photoelectron spectroscopy is also performed for the chemical composition and to understand the valence state of Mo, S, and O and other species.
{"title":"An Effective Route for the Growth of Multilayer MoS2 by Combining Chemical Vapor Deposition and Wet Chemistry","authors":"Z. Almohaimeed, S. Karamat, R. Akram, Saira Sarwar, A. Javaid, A. Oral","doi":"10.1155/2022/3233252","DOIUrl":"https://doi.org/10.1155/2022/3233252","url":null,"abstract":"Molybdenum disulfide (MoS2) is an actively pursuing material of the 2D family due to its semiconducting characteristics, making it a potential candidate for nano and optoelectronics application. MoS2 growth from molybdenum and sulphur precursors by chemical vapor depositions (CVD) is used widely, but molybdates’ conversion into MoS2 via CVD is overlooked previously. Direct growth of MoS2 on the desired pattern not only reduces the interfacial defects but also reduces the complexities in device fabrication. In this work, we combine the wet synthesis and chemical vapor deposition method where sodium molybdate and L-cysteine are used to make a solution. With the dip coating, the mixture is coated on the substrates, and then, chemical vapor deposition is used to convert the chemicals into MoS2. Raman spectroscopy revealed the presence of oxysulphides (peaks number value) other than \u0000 \u0000 \u0000 \u0000 A\u0000 \u0000 \u0000 1\u0000 g\u0000 \u0000 \u0000 \u0000 and \u0000 \u0000 \u0000 E\u0000 \u0000 2\u0000 g\u0000 \u0000 1\u0000 \u0000 \u0000 , where heat treatment was performed in the presence of Ar gas flow only. On the other hand, the films reducing in the presence of sulphur and argon gas promote only \u0000 \u0000 \u0000 \u0000 A\u0000 \u0000 \u0000 1\u0000 g\u0000 \u0000 \u0000 \u0000 and \u0000 \u0000 \u0000 E\u0000 \u0000 2\u0000 g\u0000 \u0000 1\u0000 \u0000 \u0000 peaks of MoS2, which confirms complete transformation. XRD diffraction showed a very small change in the diffraction peaks and value of strain, whereas SEM imaging showed the flakes formation for MoS2 samples which were heated in the presence of sulphur. X-ray photoelectron spectroscopy is also performed for the chemical composition and to understand the valence state of Mo, S, and O and other species.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"32 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-02-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81245169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
J. H. Camacho-García, Ma L. Ruiz-Peralta, G. Hernández-Cocoletzi, A. Bautista-Hernández, M. Salazar-Villanueva, A. Escobedo-Morales, E. Chigo-Anota, J. C. Moreno-Hernández
First-principle calculations have been performed to explore the initial stages of the zinc blende-like germanium carbide epitaxial growth on the gallium nitride (001)-(2 × 2) surface. First, we studied the Ge/C monolayer adsorption and incorporation at high symmetry sites. Results show that the adsorptions at the top and hcp1 sites are the most stable structures of C and Ge, respectively. Different terminated surfaces were used on the GeC epitaxial growth. According to the surface formation energies, only the first two bilayers are stable; therefore, the GeC epitaxial growth is favorable only under N-rich conditions on a Ge-terminated surface and with Ge bilayers terminated. In addition, it is demonstrated that GeC bilayers on the C-terminated surfaces are unstable and preclude the epitaxial growth. Electronic properties have been investigated by calculating the density of states (DOS) and the projected density of states (PDOS) of the most favorable structures.
{"title":"Zinc-Blende GeC Stabilized on GaN (001): An Ab Initio Study","authors":"J. H. Camacho-García, Ma L. Ruiz-Peralta, G. Hernández-Cocoletzi, A. Bautista-Hernández, M. Salazar-Villanueva, A. Escobedo-Morales, E. Chigo-Anota, J. C. Moreno-Hernández","doi":"10.1155/2022/1506702","DOIUrl":"https://doi.org/10.1155/2022/1506702","url":null,"abstract":"First-principle calculations have been performed to explore the initial stages of the zinc blende-like germanium carbide epitaxial growth on the gallium nitride (001)-(2 × 2) surface. First, we studied the Ge/C monolayer adsorption and incorporation at high symmetry sites. Results show that the adsorptions at the top and hcp1 sites are the most stable structures of C and Ge, respectively. Different terminated surfaces were used on the GeC epitaxial growth. According to the surface formation energies, only the first two bilayers are stable; therefore, the GeC epitaxial growth is favorable only under N-rich conditions on a Ge-terminated surface and with Ge bilayers terminated. In addition, it is demonstrated that GeC bilayers on the C-terminated surfaces are unstable and preclude the epitaxial growth. Electronic properties have been investigated by calculating the density of states (DOS) and the projected density of states (PDOS) of the most favorable structures.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"73 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90550945","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Min-Da Xu, Zhen-Yu. Jin, W.-J. Xie, Deli Wang, G. Xu, Aimei Wang, Ran Zhang, Jian Huang
In this work, the novel graphene oxide/titanate nanotubes (GTNT) composites were synthesized through a facile and high-yield alkaline hydrothermal method. SEM, TEM, XRD, BET, and TGA/DTA were applied to study the morphology and structure of the GTNT composites. The results show that a huge number of titanate nanotubes are closely attached to the graphene sheet structure and overlap each other. This hierarchical morphology endows the GTNT composites with not only the high specific surface area of 236.9 m2/g but also abundant porous structure, both of which are benefit for Co(II) adsorption. The batch adsorption experiments demonstrate that the GTNT composites have a high adsorption capacity and rapid kinetics for Co(II) adsorption (10 min for equilibrium). The adsorption capacity of the GTNT composites reaches 211.1 mg/g. The adsorption kinetics of the GTNT composites fits well to the pseudo-second-order model, while the adsorption isotherm of which fits well to the Langmuir model. The adsorption performance of Co(II) ions on the GTNT composites has a great relationship with the pH value, in the pH range of 1–7, the Co(II) adsorption capacity of the GTNT composites greatly increases with the increase of the pH value. In addition, the effect of coexisting anions on fluoride removal is also investigated. Na+, K+, and Mg2+ ions have shown a negligible effect on the Co(II) adsorption efficiency of the GTNT composites. However, the existences of Cu2+, Cd2+, and Pb2+ ions would clearly have an effect on the Co(II) adsorption of the GTNT composites. The adsorption mechanism is also discussed. It is believed that the GTNT composites can be considered as a potential functional material for removing the radioactive metals containing wastewater.
{"title":"Facile Synthesis of Graphene Oxide/Titanate Nanotube Composites and Their Application for Cobalt(II) Removal","authors":"Min-Da Xu, Zhen-Yu. Jin, W.-J. Xie, Deli Wang, G. Xu, Aimei Wang, Ran Zhang, Jian Huang","doi":"10.1155/2022/4260228","DOIUrl":"https://doi.org/10.1155/2022/4260228","url":null,"abstract":"In this work, the novel graphene oxide/titanate nanotubes (GTNT) composites were synthesized through a facile and high-yield alkaline hydrothermal method. SEM, TEM, XRD, BET, and TGA/DTA were applied to study the morphology and structure of the GTNT composites. The results show that a huge number of titanate nanotubes are closely attached to the graphene sheet structure and overlap each other. This hierarchical morphology endows the GTNT composites with not only the high specific surface area of 236.9 m2/g but also abundant porous structure, both of which are benefit for Co(II) adsorption. The batch adsorption experiments demonstrate that the GTNT composites have a high adsorption capacity and rapid kinetics for Co(II) adsorption (10 min for equilibrium). The adsorption capacity of the GTNT composites reaches 211.1 mg/g. The adsorption kinetics of the GTNT composites fits well to the pseudo-second-order model, while the adsorption isotherm of which fits well to the Langmuir model. The adsorption performance of Co(II) ions on the GTNT composites has a great relationship with the pH value, in the pH range of 1–7, the Co(II) adsorption capacity of the GTNT composites greatly increases with the increase of the pH value. In addition, the effect of coexisting anions on fluoride removal is also investigated. Na+, K+, and Mg2+ ions have shown a negligible effect on the Co(II) adsorption efficiency of the GTNT composites. However, the existences of Cu2+, Cd2+, and Pb2+ ions would clearly have an effect on the Co(II) adsorption of the GTNT composites. The adsorption mechanism is also discussed. It is believed that the GTNT composites can be considered as a potential functional material for removing the radioactive metals containing wastewater.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"10 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76688869","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
<jats:p>We investigate defect properties in hexagonal boron nitride (hBN) which is attracting much attention as a single photon emitter. Using first-principles calculations, we find that nitrogen-vacancy defect <jats:inline-formula> <math xmlns="http://www.w3.org/1998/Math/MathML" id="M3"> <mfenced open="(" close=")" separators="|"> <mrow> <msub> <mrow> <mi>V</mi> </mrow> <mrow> <mi>N</mi> </mrow> </msub> </mrow> </mfenced> </math> </jats:inline-formula> has a lower energy structure in <jats:inline-formula> <math xmlns="http://www.w3.org/1998/Math/MathML" id="M4"> <msub> <mrow> <mi>C</mi> </mrow> <mrow> <mn>1</mn> <mi>h</mi> </mrow> </msub> </math> </jats:inline-formula> symmetry in 1− charge state than the previously known <jats:inline-formula> <math xmlns="http://www.w3.org/1998/Math/MathML" id="M5"> <msub> <mrow> <mi>D</mi> </mrow> <mrow> <mn>3</mn> <mi>h</mi> </mrow> </msub> </math> </jats:inline-formula> symmetry structure. Noting that carbon has one more valence electron than boron species, our finding naturally points to the correspondence between <jats:inline-formula> <math xmlns="http://www.w3.org/1998/Math/MathML" id="M6"> <msub> <mrow> <mi>V</mi> </mrow> <mrow> <mi>N</mi> </mrow> </msub> </math> </jats:inline-formula> and <jats:inline-formula> <math xmlns="http://www.w3.org/1998/Math/MathML" id="M7"> <msub> <mrow> <mi>V</mi> </mrow> <mrow> <mi>N</mi> </mrow> </msub> <msub>
研究了六方氮化硼(hBN)作为单光子发射体备受关注的缺陷性质。利用第一性原理计算，我们发现氮空位缺陷vn具有较低的能量结构C在1 -荷电态的h对称性比已知的D3h对称结构。注意到碳比硼多一个价电子，我们的发现自然指向vn和V之间的对应关系N - C - B缺陷，它们之间有一个电荷态的差异，这确实被原子对称性，态密度，和激发态能。B被认为是一个有希望的候选单光子发射源，我们的研究表明V N是另一个值得关注的重要候选源。具有较简单的形式，没有将外来元素掺入主体材料中。
{"title":"Analogous Atomic and Electronic Properties between \u0000 \u0000 \u0000 V\u0000 \u0000 \u0000 N\u0000 \u0000 \u0000 and \u0000 \u0000","authors":"C. Moon, Kee-Suk Hong, Yong-Sung Kim","doi":"10.1155/2022/1036942","DOIUrl":"https://doi.org/10.1155/2022/1036942","url":null,"abstract":"<jats:p>We investigate defect properties in hexagonal boron nitride (hBN) which is attracting much attention as a single photon emitter. Using first-principles calculations, we find that nitrogen-vacancy defect <jats:inline-formula>\u0000 <math xmlns=\"http://www.w3.org/1998/Math/MathML\" id=\"M3\">\u0000 <mfenced open=\"(\" close=\")\" separators=\"|\">\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mi>V</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>N</mi>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 </mfenced>\u0000 </math>\u0000 </jats:inline-formula> has a lower energy structure in <jats:inline-formula>\u0000 <math xmlns=\"http://www.w3.org/1998/Math/MathML\" id=\"M4\">\u0000 <msub>\u0000 <mrow>\u0000 <mi>C</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>1</mn>\u0000 <mi>h</mi>\u0000 </mrow>\u0000 </msub>\u0000 </math>\u0000 </jats:inline-formula> symmetry in 1− charge state than the previously known <jats:inline-formula>\u0000 <math xmlns=\"http://www.w3.org/1998/Math/MathML\" id=\"M5\">\u0000 <msub>\u0000 <mrow>\u0000 <mi>D</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>3</mn>\u0000 <mi>h</mi>\u0000 </mrow>\u0000 </msub>\u0000 </math>\u0000 </jats:inline-formula> symmetry structure. Noting that carbon has one more valence electron than boron species, our finding naturally points to the correspondence between <jats:inline-formula>\u0000 <math xmlns=\"http://www.w3.org/1998/Math/MathML\" id=\"M6\">\u0000 <msub>\u0000 <mrow>\u0000 <mi>V</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>N</mi>\u0000 </mrow>\u0000 </msub>\u0000 </math>\u0000 </jats:inline-formula> and <jats:inline-formula>\u0000 <math xmlns=\"http://www.w3.org/1998/Math/MathML\" id=\"M7\">\u0000 <msub>\u0000 <mrow>\u0000 <mi>V</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>N</mi>\u0000 </mrow>\u0000 </msub>\u0000 <msub>\u0000 ","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"33 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82489342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-01-01DOI: 10.12677/cmp.2022.114008
雪燕 李
Oxide-based Na-β ''-Al 2 O 3 solid electrolytes possess relatively high ionic conductivities at high temperatures, thereby realizing good commercial applications under high temperature environment. However, in most cases, high-temperature are required for the synthesis of Na-β ''-Al 2 O 3 , the high-temperature synthesis of Na-β ''-Al 2 O 3 may lead to the deficiency of Na and then cause the reduction of ionic conductivity. Therefore, how to control the amount of Na element to make up for
{"title":"Preparation and Characterization of Na-β''-Al2O3 Solid Electrolytes","authors":"雪燕 李","doi":"10.12677/cmp.2022.114008","DOIUrl":"https://doi.org/10.12677/cmp.2022.114008","url":null,"abstract":"Oxide-based Na-β ''-Al 2 O 3 solid electrolytes possess relatively high ionic conductivities at high temperatures, thereby realizing good commercial applications under high temperature environment. However, in most cases, high-temperature are required for the synthesis of Na-β ''-Al 2 O 3 , the high-temperature synthesis of Na-β ''-Al 2 O 3 may lead to the deficiency of Na and then cause the reduction of ionic conductivity. Therefore, how to control the amount of Na element to make up for","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"1 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78437205","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-01-01DOI: 10.12677/cmp.2022.112004
兰心 王
Previous studies have shown that AlFeTiCrZnCu high entropy alloys (HEAs) are simple cubic crystal structure. In order to future study the effect of Ti content on high entropy alloys, the lattice parameter, mass density, elastic constant, elastic modulus, and the heats of formation for the high entropy alloys AlFeTi x CrZnCu with the different Ti content were studied by density functional theory of first principle and plane-wave pseudopotential technique with generalized gradient approximation (GGA). The crystal structure was built with the Virtual Crystal Approximation (VCA). The calculated results indicate that the lattice parameter of HEA AlFeTi x CrZnCu increases with the increasing mole fraction of Ti, and the mass density decreases. The mechanical stability of HEA AlFeTi x CrZnCu can be improved with the increase of Ti. The brittleness/toughness of HEA AlFe-Ti x CrZnCu also varies with the content of Ti or the brittleness/toughness criterion. The system stability and thermodynamic stability of HEA AlFeTi x CrZnCu did not change with the increase of Ti, but only decrease.
{"title":"First-Principle Calculation of the Effect of Ti Content on the Mechanical Properties of High Entropy Alloy AlFeTixCrZnCu","authors":"兰心 王","doi":"10.12677/cmp.2022.112004","DOIUrl":"https://doi.org/10.12677/cmp.2022.112004","url":null,"abstract":"Previous studies have shown that AlFeTiCrZnCu high entropy alloys (HEAs) are simple cubic crystal structure. In order to future study the effect of Ti content on high entropy alloys, the lattice parameter, mass density, elastic constant, elastic modulus, and the heats of formation for the high entropy alloys AlFeTi x CrZnCu with the different Ti content were studied by density functional theory of first principle and plane-wave pseudopotential technique with generalized gradient approximation (GGA). The crystal structure was built with the Virtual Crystal Approximation (VCA). The calculated results indicate that the lattice parameter of HEA AlFeTi x CrZnCu increases with the increasing mole fraction of Ti, and the mass density decreases. The mechanical stability of HEA AlFeTi x CrZnCu can be improved with the increase of Ti. The brittleness/toughness of HEA AlFe-Ti x CrZnCu also varies with the content of Ti or the brittleness/toughness criterion. The system stability and thermodynamic stability of HEA AlFeTi x CrZnCu did not change with the increase of Ti, but only decrease.","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"4 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84057904","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2022-01-01DOI: 10.12677/cmp.2022.112002
晓彤 江
Graphene is a lamellar structure of graphite and it is one of important research objects in the current materials and condensed matter disciplines. It has a wide range of development prospect due to its unique structure and excellent properties. Therefore, the research on the physical properties of graphene has become a particularly important part of the present. In this study, the molecular dynamics method was mainly used to simulate the dynamic process of bending vibration of graphene nanoribbons after compressive deformation. The effects of structure size, temperature,
{"title":"Effect of Structure on Vibration Frequency of the Graphene Nanoribbon","authors":"晓彤 江","doi":"10.12677/cmp.2022.112002","DOIUrl":"https://doi.org/10.12677/cmp.2022.112002","url":null,"abstract":"Graphene is a lamellar structure of graphite and it is one of important research objects in the current materials and condensed matter disciplines. It has a wide range of development prospect due to its unique structure and excellent properties. Therefore, the research on the physical properties of graphene has become a particularly important part of the present. In this study, the molecular dynamics method was mainly used to simulate the dynamic process of bending vibration of graphene nanoribbons after compressive deformation. The effects of structure size, temperature,","PeriodicalId":7382,"journal":{"name":"Advances in Condensed Matter Physics","volume":"95 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85859145","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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