A crystal is a highly organized arrangement of atoms in a solid, wherein a unit cell is periodically repeated to form the crystal pattern. A unit cell is composed of atoms that are connected to some of their first nei...A crystal is a highly organized arrangement of atoms in a solid, wherein a unit cell is periodically repeated to form the crystal pattern. A unit cell is composed of atoms that are connected to some of their first neighbors by chemical bonds. A recent rule, entitled the even-odd rule, introduced a new way to calculate the number of covalent bonds around an atom. It states that around an uncharged atom, the number of bonds and the number of electrons have the same parity. In the case of a charged atom on the contrary, both numbers have different parity. The aim of the present paper is to challenge the even-odd rule on chemical bonds in well-known crystal structures. According to the rule, atoms are supposed to be bonded exclusively through single-covalent bonds. A distinctive criterion, only applicable to crystals, states that atoms cannot build more than 8 chemical bonds, as opposed to the classical model, where each atom in a crystal is connected to every first neighbor without limitation. Electrical charges can be assigned to specific atoms in order to compensate for extra or missing bonds. More specifically the article considers di-atomic body-centered-cubic, tetra-atomic and dodeca-atomic single-face-centered-cubic crystals. In body-centered crystals, atoms are interconnected by 8 covalent bonds. In face-centered crystal, the unit cell contains 4 or 12 atoms. For di-element crystals, the total number of bonds for both elements is found to be identical. The neutrality of the unit cell is obtained with an opposite charge on the nearest or second-nearest neighbor. To conclude, the even-odd rule is applicable to a wide number of compounds in known cubic structures and the number of chemical bonds per atom is not related to the valence of the elements in the periodic table.展开更多
The magnesium alloy grew in a fashion of cellular crystals during the process of unidirectional solidification, and the {0001} crystal face orientation in the cast ingot of the magnesium alloy was studied. The theoret...The magnesium alloy grew in a fashion of cellular crystals during the process of unidirectional solidification, and the {0001} crystal face orientation in the cast ingot of the magnesium alloy was studied. The theoretical model and methodology were set up, and a cor-responding experiment was carried out to verify the theoretical analysis results. The experimental results indicate that the {0001} crystal face of magnesium crystals parallels to the width direction for the thin-plate cast ingot when the magnesium grows in a manner of cellular crystals. The separation angle between the {0001} crystal face of magnesium crystals and the vertical axis line of the cast ingot is about 62° for the circular column cast ingot, which distributes in cone-type. The theoretical analysis results are basically in agreement with the experimental ones of previous literatures and this paper.展开更多
In order to avoid the defects of mesh distortion when dealing with large deformation problems through using the finite element method, a mess-free simulation method--smooth particle hydrodynamics （SPH） has been intr...In order to avoid the defects of mesh distortion when dealing with large deformation problems through using the finite element method, a mess-free simulation method--smooth particle hydrodynamics （SPH） has been introduced. The material constitutive model of KDP crystal has been established based on the elastic-plastic theory. Then the nano-indentation on the （001） face of KDP crystal has been carried out using SPH method. Simulation results show that the maximum equivalent stress and the maximum plastic strain concentrate on the area that located near the tip of the indenter during the loading process. The distribution shape of Von Mises stress is similar to concentric circles. During the unloading process, no obvious variation of plastic strain distribution exists. The maximum Von Mises stress is mainly located at the indentation and its edge at the end of the unloading process. The approximate direct proportion relationship between the maximum indentation depth and the depth of the maximum Von Mises stress distribution has been discovered when the maximum load is lower than 8 mN. In addition, the nano-indentation experiments on KDP crystal＇s （001） face have been carried out. Both the material parameters and the adjusted stress-strain curve have been verified. The hindering role of the affected layer has been found and analyzed.展开更多
Solution crystallization of metallocene short chain branched polyethylene (SCBPE) was carried out and very nice single crystals were obtained. Compared with single crystals grown from linear polyethylene, SCBPE single...Solution crystallization of metallocene short chain branched polyethylene (SCBPE) was carried out and very nice single crystals were obtained. Compared with single crystals grown from linear polyethylene, SCBPE single crystals are dirty due to intermolecular heterogeneity The crystal morphology changes with crystallization temperatures. Lozenge, truncated lozenge, hexagonal, rounded and elongated crystal morphologies have been found at much lower crystallization temperature than in linear polyethylene. The electron diffraction shows there is a possibility that the single crystals may have hexagonal packing in a crystallization temperature range. The lateral habits of single crystal are discussed based on roughening theories.展开更多
This paper describes the effect of the in situ hydrolysis of 2-cyanopyridine and its derivatives on the synthesis of dimethyl carbonate（DMC） from CO2 and methanol over CeO2.2-Cyanopyridine.with the highest electroni...This paper describes the effect of the in situ hydrolysis of 2-cyanopyridine and its derivatives on the synthesis of dimethyl carbonate（DMC） from CO2 and methanol over CeO2.2-Cyanopyridine.with the highest electronic charge number of the carbon in the cyanogroup,is the most effective agent to accelerate the desired reaction by a decrease of water.CeO2（110） planes are active for the hydrolysis of 2-cyanopyridine,further enhancing the DMC formation by in situ removal of water effectively.The DMC yield is improved drastically up to 378.5 mmol g cat^-1 from 12.8 mmol g cat^-1 with the in situ hydrolysis of 2-cyanopyridine over rod-CeO2（1 1 0） catalyst.展开更多
Although atom configuration in crystals is precisely known thanks to imaging techniques, there is no experimental way to know the exact location of bonds or charges. Many different representations have been proposed, ...Although atom configuration in crystals is precisely known thanks to imaging techniques, there is no experimental way to know the exact location of bonds or charges. Many different representations have been proposed, yet no theory to unify conceptions. The present paper describes methods to derive bonds and charge location in double-face-centered cubic crystals with 4 and 6 atoms per unit cell using two novel rules introduced in earlier works: the even-odd and the isoelectronicity rules. Both of these rules were previously applied to ions, molecules and some solids, and the even-odd rule was also tested on two covalent crystal structures: centered-cubic and single-face-centered cubic crystals. In the present study, the diamond-like structure was subjected to the isoelectronicity rule in order to derive Zinc-blende structures. Rock-salt-like crystals were derived from each other using both rules. These structures represent together more than 230 different crystals. Findings for these structures are threefold: both rules describe a very sure method to obtain valid single covalent-bonded structures;single covalent structures can be used in every case instead of the classical ionic model;covalent bonds and charges positions do not have any relation with the valence number given in the periodic table.展开更多
The crystal plasticity was implemented in the finite element method(FEM) software ABAQUS through the user subroutine UMAT. By means of discretizing the space at the grain level with the Voronoi diagram method, a polyc...The crystal plasticity was implemented in the finite element method(FEM) software ABAQUS through the user subroutine UMAT. By means of discretizing the space at the grain level with the Voronoi diagram method, a polycrystal model was built and used in the FEM analysis. The initial orientation of each grain was generated based on the orientation distribution function(ODF). The developed model was successfully applied in simulation of polycrystalline aluminium samples deformed by the tensile tests. The theoretical strain—stress relation was in good agreement with the experimental result. The simulation results show that the grain size has significant effect on the deformation behavior. The initial plastic deformation usually occurs at grain boundaries, and multiple slip often results in an enhanced local hardening at grain boundaries.展开更多
A dislocation interaction model has been proposed for cyclic deformation of fcc crystals.Ac- cording to this model,cyclic stress-strain responses and saturation dislocation structures of a crystal are associated with ...A dislocation interaction model has been proposed for cyclic deformation of fcc crystals.Ac- cording to this model,cyclic stress-strain responses and saturation dislocation structures of a crystal are associated with the modes and intensities of dislocation interactions between slip systems active in the crystal; and,hence,may be predicted by the location of its tensile axis in the crystallographic triangle.This model has successfully explained the different behaviours of double-slip crystals and multi-slip behaviours of some crystals with orientations usually con- sidered as single-slip ones.展开更多
Though the structure of α"-Fe<sub>16</sub>N<sub>2</sub> was well known, the great interest in Fe<sub>16</sub>N<sub>2</sub> arose from its giant saturation magnetic...Though the structure of α"-Fe<sub>16</sub>N<sub>2</sub> was well known, the great interest in Fe<sub>16</sub>N<sub>2</sub> arose from its giant saturation magnetic flux density which was found to be 2.58T at room temperature. The research work on preparing Fe<sub>16</sub>N<sub>2</sub> in high abundance is active on both bulk materials and thin film form. However, up to now, only Sugita and his coworkers have successfully prepared Fe<sub>16</sub>N<sub>2</sub> single-crystal films on semiconductor substrates because of its metastable property. They manifested that the M<sub>s</sub> was up to 2.9 T at展开更多
文摘A crystal is a highly organized arrangement of atoms in a solid, wherein a unit cell is periodically repeated to form the crystal pattern. A unit cell is composed of atoms that are connected to some of their first neighbors by chemical bonds. A recent rule, entitled the even-odd rule, introduced a new way to calculate the number of covalent bonds around an atom. It states that around an uncharged atom, the number of bonds and the number of electrons have the same parity. In the case of a charged atom on the contrary, both numbers have different parity. The aim of the present paper is to challenge the even-odd rule on chemical bonds in well-known crystal structures. According to the rule, atoms are supposed to be bonded exclusively through single-covalent bonds. A distinctive criterion, only applicable to crystals, states that atoms cannot build more than 8 chemical bonds, as opposed to the classical model, where each atom in a crystal is connected to every first neighbor without limitation. Electrical charges can be assigned to specific atoms in order to compensate for extra or missing bonds. More specifically the article considers di-atomic body-centered-cubic, tetra-atomic and dodeca-atomic single-face-centered-cubic crystals. In body-centered crystals, atoms are interconnected by 8 covalent bonds. In face-centered crystal, the unit cell contains 4 or 12 atoms. For di-element crystals, the total number of bonds for both elements is found to be identical. The neutrality of the unit cell is obtained with an opposite charge on the nearest or second-nearest neighbor. To conclude, the even-odd rule is applicable to a wide number of compounds in known cubic structures and the number of chemical bonds per atom is not related to the valence of the elements in the periodic table.
基金supported by the Outstanding Innovation Team in Colleges and Universities of the Education Department of Liaoning Province, China (No.2007T078)Liaoning Natural Science Foundation (No.20092197)
文摘The magnesium alloy grew in a fashion of cellular crystals during the process of unidirectional solidification, and the {0001} crystal face orientation in the cast ingot of the magnesium alloy was studied. The theoretical model and methodology were set up, and a cor-responding experiment was carried out to verify the theoretical analysis results. The experimental results indicate that the {0001} crystal face of magnesium crystals parallels to the width direction for the thin-plate cast ingot when the magnesium grows in a manner of cellular crystals. The separation angle between the {0001} crystal face of magnesium crystals and the vertical axis line of the cast ingot is about 62° for the circular column cast ingot, which distributes in cone-type. The theoretical analysis results are basically in agreement with the experimental ones of previous literatures and this paper.
基金supported by the National Basic Research Program of China(No.51135002)the Science Fund for Creative Research Groups(No.51321004)
文摘In order to avoid the defects of mesh distortion when dealing with large deformation problems through using the finite element method, a mess-free simulation method--smooth particle hydrodynamics （SPH） has been introduced. The material constitutive model of KDP crystal has been established based on the elastic-plastic theory. Then the nano-indentation on the （001） face of KDP crystal has been carried out using SPH method. Simulation results show that the maximum equivalent stress and the maximum plastic strain concentrate on the area that located near the tip of the indenter during the loading process. The distribution shape of Von Mises stress is similar to concentric circles. During the unloading process, no obvious variation of plastic strain distribution exists. The maximum Von Mises stress is mainly located at the indentation and its edge at the end of the unloading process. The approximate direct proportion relationship between the maximum indentation depth and the depth of the maximum Von Mises stress distribution has been discovered when the maximum load is lower than 8 mN. In addition, the nano-indentation experiments on KDP crystal＇s （001） face have been carried out. Both the material parameters and the adjusted stress-strain curve have been verified. The hindering role of the affected layer has been found and analyzed.
基金This work was jointly supported by National Natural Science Foundation of China and a Grant-in-Aid for Scientific Research from the Ministry of Education of China.
文摘Solution crystallization of metallocene short chain branched polyethylene (SCBPE) was carried out and very nice single crystals were obtained. Compared with single crystals grown from linear polyethylene, SCBPE single crystals are dirty due to intermolecular heterogeneity The crystal morphology changes with crystallization temperatures. Lozenge, truncated lozenge, hexagonal, rounded and elongated crystal morphologies have been found at much lower crystallization temperature than in linear polyethylene. The electron diffraction shows there is a possibility that the single crystals may have hexagonal packing in a crystallization temperature range. The lateral habits of single crystal are discussed based on roughening theories.
基金Financial support by Natural Science Foundation of China (NSFC,Nos.21176179,U1462122)the Program for New Century Excellent Talents in University(No.NCET-13-0411) is gratefully acknowledged
文摘This paper describes the effect of the in situ hydrolysis of 2-cyanopyridine and its derivatives on the synthesis of dimethyl carbonate（DMC） from CO2 and methanol over CeO2.2-Cyanopyridine.with the highest electronic charge number of the carbon in the cyanogroup,is the most effective agent to accelerate the desired reaction by a decrease of water.CeO2（110） planes are active for the hydrolysis of 2-cyanopyridine,further enhancing the DMC formation by in situ removal of water effectively.The DMC yield is improved drastically up to 378.5 mmol g cat^-1 from 12.8 mmol g cat^-1 with the in situ hydrolysis of 2-cyanopyridine over rod-CeO2（1 1 0） catalyst.
文摘Although atom configuration in crystals is precisely known thanks to imaging techniques, there is no experimental way to know the exact location of bonds or charges. Many different representations have been proposed, yet no theory to unify conceptions. The present paper describes methods to derive bonds and charge location in double-face-centered cubic crystals with 4 and 6 atoms per unit cell using two novel rules introduced in earlier works: the even-odd and the isoelectronicity rules. Both of these rules were previously applied to ions, molecules and some solids, and the even-odd rule was also tested on two covalent crystal structures: centered-cubic and single-face-centered cubic crystals. In the present study, the diamond-like structure was subjected to the isoelectronicity rule in order to derive Zinc-blende structures. Rock-salt-like crystals were derived from each other using both rules. These structures represent together more than 230 different crystals. Findings for these structures are threefold: both rules describe a very sure method to obtain valid single covalent-bonded structures;single covalent structures can be used in every case instead of the classical ionic model;covalent bonds and charges positions do not have any relation with the valence number given in the periodic table.
文摘The crystal plasticity was implemented in the finite element method(FEM) software ABAQUS through the user subroutine UMAT. By means of discretizing the space at the grain level with the Voronoi diagram method, a polycrystal model was built and used in the FEM analysis. The initial orientation of each grain was generated based on the orientation distribution function(ODF). The developed model was successfully applied in simulation of polycrystalline aluminium samples deformed by the tensile tests. The theoretical strain—stress relation was in good agreement with the experimental result. The simulation results show that the grain size has significant effect on the deformation behavior. The initial plastic deformation usually occurs at grain boundaries, and multiple slip often results in an enhanced local hardening at grain boundaries.
文摘A dislocation interaction model has been proposed for cyclic deformation of fcc crystals.Ac- cording to this model,cyclic stress-strain responses and saturation dislocation structures of a crystal are associated with the modes and intensities of dislocation interactions between slip systems active in the crystal; and,hence,may be predicted by the location of its tensile axis in the crystallographic triangle.This model has successfully explained the different behaviours of double-slip crystals and multi-slip behaviours of some crystals with orientations usually con- sidered as single-slip ones.
基金the National Natural Science Foundation of China.
文摘Though the structure of α"-Fe<sub>16</sub>N<sub>2</sub> was well known, the great interest in Fe<sub>16</sub>N<sub>2</sub> arose from its giant saturation magnetic flux density which was found to be 2.58T at room temperature. The research work on preparing Fe<sub>16</sub>N<sub>2</sub> in high abundance is active on both bulk materials and thin film form. However, up to now, only Sugita and his coworkers have successfully prepared Fe<sub>16</sub>N<sub>2</sub> single-crystal films on semiconductor substrates because of its metastable property. They manifested that the M<sub>s</sub> was up to 2.9 T at
