As an example of the La-Mg-Y system, the method how to set up the themaodynamic model of individual phases was introduced in the process of thermodynamic optimization. The solution phases （liquid, body-centered cubic...As an example of the La-Mg-Y system, the method how to set up the themaodynamic model of individual phases was introduced in the process of thermodynamic optimization. The solution phases （liquid, body-centered cubic, face-centered cubic, hexagonal close-packed and double hexagonal close-packed） were modeled with the Redlich-Kister equation. The compound energy model has been used to describe the thermodynamic functions of the intermetallic compounds in the La-Mg-Y systems. The compounds Mg2Y, Mg24Y5, Mg12La, Mg17La2, Mg41Las, Mg3La and Mg2La in the La-Mg-Y system were treated as the formulae （Mg,Y）2（La,Mg,Y）, Mg24（La,Mg,Y）4Y, Mg12（La, Y）, Mg17（La,Y）2, Mg41（La,Y）5, Mg3（La,Mg,Y） and Mg2（La, Y）, respectively. A model （La, Mg,Y）0.5（La,Mg,Y）0.5 was applied to describe the compound MgM formed by MgLa and MgY in order to cope with the order-disorder transition between body-centered cubic solution （A2） and MgM with CsCl-type structure （B2） in the La-Mg-Y system. The Gibbs energies of individual phases were optimized in the La-Mg, La-Y and La-Mg-Y systems by CALPHAD technique. The projection of the liquidus surfaces for the La-Mg-Y system was predicted. The Mg-based alloys database including 36 binary and 15 ternary systems formed by Mg, Al, Cu, Ni, Mn, Zn and rare earth elements was set up in SGTE standard.展开更多
For poly(9,9-dioctylfluorene)(PFO),β phase (coplanar conformation with the intra-chain torsion angle of 165°) has a greater conjugation length and higher degree of order compared to those of α phase, which favo...For poly(9,9-dioctylfluorene)(PFO),β phase (coplanar conformation with the intra-chain torsion angle of 165°) has a greater conjugation length and higher degree of order compared to those of α phase, which favors charge carrier transport. However, the highest content of β phase obtained so far is 45%. We propose to increase the content of β phase by promoting the solution aggregation of PFO molecules and extending film-forming time. For this purpose, 1,8-diiodooctane (DIO) is added to PFO o-xylene solution, which enhances the interaction of PFO chains and improves the planarity of PFO backbone, resulting in the formation of ordered aggregation. The aggregates act as nucleation centers to promote the formation of β phase. The content of β phase increases with increasing DIO concentration and reaches a platform of 39% as DIO is more than 4 vol%. Furthermore, the film is kept in a sealed environment with oxylene atmosphere for 3 h, thus the PFO molecules have enough time to diffuse to the crystallization front and achieve disorder-order transition. As a result, the crystallinity of PFO is improved significantly and the content of β phase increases to 52%, reaching the highest value reported so far.展开更多
Super-fine L1_(0)-Fe Pt nanoparticles(NPs)with high ordering degree were successfully prepared by a modified two-step sintering method,which includes low-temperature pre-sintering,and the high magnetic field(HMF)assis...Super-fine L1_(0)-Fe Pt nanoparticles(NPs)with high ordering degree were successfully prepared by a modified two-step sintering method,which includes low-temperature pre-sintering,and the high magnetic field(HMF)assisted post-sintering processes.The particle size of the L1_(0)-FePt NPs was obviously refined by lowering the sintering temperature.By applying the HMF during the post-sintering process,the fine size characteristics of L1_(0)-Fe Pt NPs were retained,and the ordering degree was significantly improved.The L1_(0)-Fe Pt NPs with sizes of about 4.5 nm,ordering degree of 0.940,and coercivity of 22.01 k Oe were obtained by this two-step sintering under a magnetic field of 12 T.The mechanism investigation of HMF enhancing the ordering degree indicates that the HMF enhances lattice distortion and magnetization energy(Zeeman energy).The enhanced lattice distortions cause high stress existing in the lattice,which can effectively promote the disordered-order transition.When the magnetic field reaches to 3 T,the Zeeman energy of the NPs is higher than the thermal disturbing energy of the NPs,and the magnetization effect is stronger.Therefore,the HMF(higher than 3 T)can obviously improve the disorder-order transition by lowering the energy barrier and accelerating the orderly diffusions of atoms.The HMF is a promising assistant to synthesize the L1_(0)-phase NPs with both of high ordering degree and super-fine size.展开更多
L10 FePt nanocomposite with high magnetocrystalline anisotropy energy has been extensively investigated in the fields of ultra-high density magnetic recording media. However, the order-disorder transition temperature ...L10 FePt nanocomposite with high magnetocrystalline anisotropy energy has been extensively investigated in the fields of ultra-high density magnetic recording media. However, the order-disorder transition temperature of the nanocom- posite is higher than 600 ℃, which is a disadvantage for the use of the material due to the sustained growth of FePt grain under the temperature. To address the problem, addition of Ag atoms has been proposed, but the magnetic properties of the doped system are still unclear so far. Here in this paper, we use first-principles method to study the lattice parameters, formation energy, electronic structure, atomic magnetic moment and order-disorder transition temperature of L 10 FePt with Ag atom doping. The results show that the formation energy of a Ag atom substituting for a Pt site is 1.309 eV, which is lower than that of substituting for an Fe site 1.346 eV. The formation energy of substituting for the two nearest Pt sites is 2.560 eV lower than that of substituting for the further sites 2.621 eV, which indicates that Ag dopants tend to segregate L10 FePt. The special quasirandom structures （SQSs） for the pure FePt and the FePt doped with two Ag atoms at the stable Pt sites show that the order-disorder transition temperatures are 1377 ℃ and 600 ℃, respectively, suggesting that the transition temperature can be reduced with Ag atom, and therefore the FePt grain growth is suppressed. The satura- tion magnetizations of the pure FePt and the two Ag atoms doped FePt are 1083 emu/cc and 1062 emu/cc, respectively, indicating that the magnetic property of the doped system is almost unchanged.展开更多
The crowding agent induced phase transition of amphiphilic block copolymers in solution was explicitly considered. The influence of the size and the volume fraction of the crowding agent on the phase separation of amp...The crowding agent induced phase transition of amphiphilic block copolymers in solution was explicitly considered. The influence of the size and the volume fraction of the crowding agent on the phase separation of ampbiphilic diblock copolymers is investigated by using self-consistent field theory （SCFT） method. The concentration of the disorder to order transition of the block copolymer decreases when the size of the crowding agent is larger than that of the solvent. The higher volume fraction of the crowding agent will induce the transition of the block copolymer from disorder to order state at a lower concentration. The relation between the size and the volume fraction of the crowding agent is elucidated. When the size of the crowding agent is larger, its volume fraction of the disorder to order transition of the block copolymer will be lower. The conformation of the crowding agent considered as a polymer chain is also studied and compared.展开更多
An overview is presented on the order-disorder structural transitions and the dielectric mechanism in the complex-perovskite type relaxor ferroelectrics, i.e., the relaxors. Emphasis is put on the theoretical understa...An overview is presented on the order-disorder structural transitions and the dielectric mechanism in the complex-perovskite type relaxor ferroelectrics, i.e., the relaxors. Emphasis is put on the theoretical understanding of the structural transitions, the macroscopic dielectric properties, and the relationship between them. The influences of the composition, the temperature, and the atomic interactions on the order-disorder microstructures can be well understood in the cluster-variation-method calculations. The criterion drawn from theoretical analysis is successful in predicting the order-disorder structure of relaxors. Among various physical models about relaxors, the dipole glassy model that described the dielectric response as the thermally activated flips of the local spontaneous polarization under random interactions is discussed in details. The Monte Carlo simulation results of this model are consistent with the linear and nonlinear experiments of relaxors.展开更多
To understand and control the interfacial properties of polydiacetylenes(PDAs)vesicles withπ-conjugated backbone is very important for their colorimetric sensing of chemical and biological targets.In this work,we ado...To understand and control the interfacial properties of polydiacetylenes(PDAs)vesicles withπ-conjugated backbone is very important for their colorimetric sensing of chemical and biological targets.In this work,we adopted 10,12-pentacosadiynoic acid(PCDA)as the model molecule to prepare PDAs vesicles in aqueous solution with different forms(from monomer to blue-to-purple-to-red phase)by controlling the UV irradiation dose.The variations of the interfacial conformation of PDAs vesicles during chromatic transitions were inspected by the adsorption behaviors of probe molecules(4-(4-diethylaminostyry)-1-methylpyridinium iodide,D289)on vesicle surface with surface-specific second harmonic generation(SHG)and zeta potential measurements.Resonant SHG signal from D289 adsorbed on vesicle surface attenuated sharply,and the adsorption free energy as well as the corresponding two-photon fluorescence signal decreased slightly in chromatic transitions.While,the change in the surface density of the adsorbed D289 molecules for PDAs vesicles with different forms was relatively small as estimated from zeta potential measurements.The attenuation of the SHG intensity was thus attributed to the overall order-disorder transition and the changed orientation of D289 molecules caused by the gradual distortion of carboxyl head group driven by backbone perturbation.展开更多
Tuberculosis drug resistance continues to threaten global health but the underline molecular mechanisms are not clear.Ethambutol(EMB),one of the well-known first-line drugs in tuberculosis treatment is,unfortunately,n...Tuberculosis drug resistance continues to threaten global health but the underline molecular mechanisms are not clear.Ethambutol(EMB),one of the well-known first-line drugs in tuberculosis treatment is,unfortunately,not free from drug resistance problems.Genomic studies have shown that some genetic mutations in Mycobacterium tuberculosis(Mtb)EmbR,and EmbC/A/B genes cause EMB resistance.EmbR-PknH pair controls embC/A/B operon,which encodes EmbC/A/B genes,and EMB interacts with EmbA/B proteins.However,the EmbR binding site on PknH was unknown.We conducted molecular simulation on the EmbR-peptides binding structures and discovered phosphorylated PknH 273-280(N′-HEALS^(P)DPD-C′)makesβstrand with the EmbR FHA domain,asβ-MoRF(MoRF;molecular recognition feature)does at its binding site.Hydrogen bond number analysis also supported the peptides’β-MoRF forming activity at the EmbR FHA domain.Also,we discovered that previously known phosphorylation residues might have their chronological order according to the phosphorylation status.The discovery validated that Mtb PknH 273-280(N′-HEALSDPD-C′)has reliable EmbR binding affinity.This approach is revolutionary in the computer-aided drug discovery field,because it is the first trial to discover the protein-protein interaction site,and find binding partner in nature from this site.展开更多
The kinetics of internal boundaries relaxation: antiphase domain boundaries and interphase boundaries-in the conditions of high-temperature annealing and the structure transformations are investigated in homophase an...The kinetics of internal boundaries relaxation: antiphase domain boundaries and interphase boundaries-in the conditions of high-temperature annealing and the structure transformations are investigated in homophase and heterophase systems. Homophase systems look like ordered binary alloy and include antiphase domain boundaries of various orientation. Clear components border on ordered alloy in heterophase systems and two processes take place simultaneously here-disordering of binary alloy and solution in ordered phase of clear component. Computer experiment is realized in the sphere of temperatures close to the temperature of order-disorder phase transition in the limits of two-dimensional model of atom diffusion at the vacant knots of crystal lattics.展开更多
The structural phase transition compound {[（CH3）2CHCH2]2NH2}·[CF3COO] （1） has been synthesized based on the diisobutylamine and trifluoroacetic acid. The DSC data reveal that 1 undergoes a phase transition at...The structural phase transition compound {[（CH3）2CHCH2]2NH2}·[CF3COO] （1） has been synthesized based on the diisobutylamine and trifluoroacetic acid. The DSC data reveal that 1 undergoes a phase transition at 277 K （Tc）. When one chlorine atom replaces one fluorine atom on trifluoroacetate anion, three order-disorder phase transitions at 251 K （Ti）, 282 K （T2） and 290 K could be achieved owing to a stepwise release of rotation motions of the anion and cation in {[（CH3）2CHCH2]2NH2}·[CF2C[COO] （2）. Based on the variable temperature crystal structures, the phase transition in compound 1 is triggered by the rotation of three fluorine atoms on the trifluoroacetate anion synchronized with the motions of the methyl groups on the diisobutylammonium cation. However, in compound 2, the phase transitions can be realized by a sequence of motions of both the anion and cation. Besides, the dielectric- temperature dependences were investigated in order to prove this regulation process. All of this investigation will be beneficial to design and synthesis of the novel phase transition materials and molecular dielectric materials on pur- pose.展开更多
Order–disorder phase transitions for CH3NH3PbCl3 are studied with density functional theory. Our calculations show that the disorder is manifested in two aspects in the cubic phase, namely, the disorder of orientatio...Order–disorder phase transitions for CH3NH3PbCl3 are studied with density functional theory. Our calculations show that the disorder is manifested in two aspects in the cubic phase, namely, the disorder of orientation and rotation of organic groups. Organic groups of [CH3] and [NH3] in cubic crystals can easily rotate around its C3 axis. At the same time,[CH3NH3]^+ organic groups can also orient to different spatial directions due to the weak interactions between organic group and inorganic frame. Our results show that its possible phase transition path starts from the deviation of organic groups from the crystal c-axis. Its structural transition changes from disordered cubic phase to hydrogen-only disordered tetragonal structure in the process of decreasing symmetry. The disordered high temperature cubic phase can be expressed as a statistical average of substructures we rebuilt. The electrostatic repulsive force between adjacent organic groups triggers out the formation of low temperature phase on cooling.展开更多
Based on cluster variation method (CVM) and natural iteration method (MM),order-disorder phase transition in the intercalation compounds M_(1/2)TiS_2 is simulated bycomputer. The favorable conditions, under which 3^(1...Based on cluster variation method (CVM) and natural iteration method (MM),order-disorder phase transition in the intercalation compounds M_(1/2)TiS_2 is simulated bycomputer. The favorable conditions, under which 3^(1/2)a_0 x a_0 superstructure is formed, aregiven, and the results are in good agreement with the experiments and theoretical calculations. Therelationship between critical temperature and M-ion-vacancy interaction parameter is linear.展开更多
基金This work was financially supported by the National Natural Science Foundation of China (Nos. 50471095 and 50271008).
文摘As an example of the La-Mg-Y system, the method how to set up the themaodynamic model of individual phases was introduced in the process of thermodynamic optimization. The solution phases （liquid, body-centered cubic, face-centered cubic, hexagonal close-packed and double hexagonal close-packed） were modeled with the Redlich-Kister equation. The compound energy model has been used to describe the thermodynamic functions of the intermetallic compounds in the La-Mg-Y systems. The compounds Mg2Y, Mg24Y5, Mg12La, Mg17La2, Mg41Las, Mg3La and Mg2La in the La-Mg-Y system were treated as the formulae （Mg,Y）2（La,Mg,Y）, Mg24（La,Mg,Y）4Y, Mg12（La, Y）, Mg17（La,Y）2, Mg41（La,Y）5, Mg3（La,Mg,Y） and Mg2（La, Y）, respectively. A model （La, Mg,Y）0.5（La,Mg,Y）0.5 was applied to describe the compound MgM formed by MgLa and MgY in order to cope with the order-disorder transition between body-centered cubic solution （A2） and MgM with CsCl-type structure （B2） in the La-Mg-Y system. The Gibbs energies of individual phases were optimized in the La-Mg, La-Y and La-Mg-Y systems by CALPHAD technique. The projection of the liquidus surfaces for the La-Mg-Y system was predicted. The Mg-based alloys database including 36 binary and 15 ternary systems formed by Mg, Al, Cu, Ni, Mn, Zn and rare earth elements was set up in SGTE standard.
基金financially supported by the National Natural Science Foundation of China (Nos. 51890871, 91833306, and 51573185)the Strategic Priority Research Program of the Chinese Academy of Sciences (No. XDB12020300)
文摘For poly(9,9-dioctylfluorene)(PFO),β phase (coplanar conformation with the intra-chain torsion angle of 165°) has a greater conjugation length and higher degree of order compared to those of α phase, which favors charge carrier transport. However, the highest content of β phase obtained so far is 45%. We propose to increase the content of β phase by promoting the solution aggregation of PFO molecules and extending film-forming time. For this purpose, 1,8-diiodooctane (DIO) is added to PFO o-xylene solution, which enhances the interaction of PFO chains and improves the planarity of PFO backbone, resulting in the formation of ordered aggregation. The aggregates act as nucleation centers to promote the formation of β phase. The content of β phase increases with increasing DIO concentration and reaches a platform of 39% as DIO is more than 4 vol%. Furthermore, the film is kept in a sealed environment with oxylene atmosphere for 3 h, thus the PFO molecules have enough time to diffuse to the crystallization front and achieve disorder-order transition. As a result, the crystallinity of PFO is improved significantly and the content of β phase increases to 52%, reaching the highest value reported so far.
基金financially supported by the National Natural Science Foundation of China(Grant nos.51871045,52071070,and 51690161)the Fundamental Research Funds for the Central Universities(Grant no.N2017003)the Doctoral Start-up Foundation of Liaoning Province(Grant no.2019-BS-116)。
文摘Super-fine L1_(0)-Fe Pt nanoparticles(NPs)with high ordering degree were successfully prepared by a modified two-step sintering method,which includes low-temperature pre-sintering,and the high magnetic field(HMF)assisted post-sintering processes.The particle size of the L1_(0)-FePt NPs was obviously refined by lowering the sintering temperature.By applying the HMF during the post-sintering process,the fine size characteristics of L1_(0)-Fe Pt NPs were retained,and the ordering degree was significantly improved.The L1_(0)-Fe Pt NPs with sizes of about 4.5 nm,ordering degree of 0.940,and coercivity of 22.01 k Oe were obtained by this two-step sintering under a magnetic field of 12 T.The mechanism investigation of HMF enhancing the ordering degree indicates that the HMF enhances lattice distortion and magnetization energy(Zeeman energy).The enhanced lattice distortions cause high stress existing in the lattice,which can effectively promote the disordered-order transition.When the magnetic field reaches to 3 T,the Zeeman energy of the NPs is higher than the thermal disturbing energy of the NPs,and the magnetization effect is stronger.Therefore,the HMF(higher than 3 T)can obviously improve the disorder-order transition by lowering the energy barrier and accelerating the orderly diffusions of atoms.The HMF is a promising assistant to synthesize the L1_(0)-phase NPs with both of high ordering degree and super-fine size.
基金supported by the National Natural Science Foundation of China(Grant Nos.11274033 and 61227902)the Research Fund for the Doctoral Programof Higher Education of China(Grant No.20131102130005)
文摘L10 FePt nanocomposite with high magnetocrystalline anisotropy energy has been extensively investigated in the fields of ultra-high density magnetic recording media. However, the order-disorder transition temperature of the nanocom- posite is higher than 600 ℃, which is a disadvantage for the use of the material due to the sustained growth of FePt grain under the temperature. To address the problem, addition of Ag atoms has been proposed, but the magnetic properties of the doped system are still unclear so far. Here in this paper, we use first-principles method to study the lattice parameters, formation energy, electronic structure, atomic magnetic moment and order-disorder transition temperature of L 10 FePt with Ag atom doping. The results show that the formation energy of a Ag atom substituting for a Pt site is 1.309 eV, which is lower than that of substituting for an Fe site 1.346 eV. The formation energy of substituting for the two nearest Pt sites is 2.560 eV lower than that of substituting for the further sites 2.621 eV, which indicates that Ag dopants tend to segregate L10 FePt. The special quasirandom structures （SQSs） for the pure FePt and the FePt doped with two Ag atoms at the stable Pt sites show that the order-disorder transition temperatures are 1377 ℃ and 600 ℃, respectively, suggesting that the transition temperature can be reduced with Ag atom, and therefore the FePt grain growth is suppressed. The satura- tion magnetizations of the pure FePt and the two Ag atoms doped FePt are 1083 emu/cc and 1062 emu/cc, respectively, indicating that the magnetic property of the doped system is almost unchanged.
基金financially supported by the National Natural Science Foundations of China(Nos.20874046,21074053 and 51133002)National Basic Research Program of China(Nos.2010CB923303,2012CB821503)Fundamental Research Funds for the Central Universities(No.1095020515)
文摘The crowding agent induced phase transition of amphiphilic block copolymers in solution was explicitly considered. The influence of the size and the volume fraction of the crowding agent on the phase separation of ampbiphilic diblock copolymers is investigated by using self-consistent field theory （SCFT） method. The concentration of the disorder to order transition of the block copolymer decreases when the size of the crowding agent is larger than that of the solvent. The higher volume fraction of the crowding agent will induce the transition of the block copolymer from disorder to order state at a lower concentration. The relation between the size and the volume fraction of the crowding agent is elucidated. When the size of the crowding agent is larger, its volume fraction of the disorder to order transition of the block copolymer will be lower. The conformation of the crowding agent considered as a polymer chain is also studied and compared.
基金State Key Program of Basic ResearchDevelopm ent! (No.G2 0 0 0 0 6 710 8) the NationalNatural Science Foundation of Chin
文摘An overview is presented on the order-disorder structural transitions and the dielectric mechanism in the complex-perovskite type relaxor ferroelectrics, i.e., the relaxors. Emphasis is put on the theoretical understanding of the structural transitions, the macroscopic dielectric properties, and the relationship between them. The influences of the composition, the temperature, and the atomic interactions on the order-disorder microstructures can be well understood in the cluster-variation-method calculations. The criterion drawn from theoretical analysis is successful in predicting the order-disorder structure of relaxors. Among various physical models about relaxors, the dipole glassy model that described the dielectric response as the thermally activated flips of the local spontaneous polarization under random interactions is discussed in details. The Monte Carlo simulation results of this model are consistent with the linear and nonlinear experiments of relaxors.
基金This work was supported by the National Natural Science Foundation of China(No.21403292,No.21403293,No.21473249,and No.21673285),and the funding from the Shenzhen city(No.JCYJ20170307150520453).
文摘To understand and control the interfacial properties of polydiacetylenes(PDAs)vesicles withπ-conjugated backbone is very important for their colorimetric sensing of chemical and biological targets.In this work,we adopted 10,12-pentacosadiynoic acid(PCDA)as the model molecule to prepare PDAs vesicles in aqueous solution with different forms(from monomer to blue-to-purple-to-red phase)by controlling the UV irradiation dose.The variations of the interfacial conformation of PDAs vesicles during chromatic transitions were inspected by the adsorption behaviors of probe molecules(4-(4-diethylaminostyry)-1-methylpyridinium iodide,D289)on vesicle surface with surface-specific second harmonic generation(SHG)and zeta potential measurements.Resonant SHG signal from D289 adsorbed on vesicle surface attenuated sharply,and the adsorption free energy as well as the corresponding two-photon fluorescence signal decreased slightly in chromatic transitions.While,the change in the surface density of the adsorbed D289 molecules for PDAs vesicles with different forms was relatively small as estimated from zeta potential measurements.The attenuation of the SHG intensity was thus attributed to the overall order-disorder transition and the changed orientation of D289 molecules caused by the gradual distortion of carboxyl head group driven by backbone perturbation.
基金This work was supported by the National Institutes of Health Grant No.7R01GM118467-05the National Natural Science Foundation of China(31720103901).
文摘Tuberculosis drug resistance continues to threaten global health but the underline molecular mechanisms are not clear.Ethambutol(EMB),one of the well-known first-line drugs in tuberculosis treatment is,unfortunately,not free from drug resistance problems.Genomic studies have shown that some genetic mutations in Mycobacterium tuberculosis(Mtb)EmbR,and EmbC/A/B genes cause EMB resistance.EmbR-PknH pair controls embC/A/B operon,which encodes EmbC/A/B genes,and EMB interacts with EmbA/B proteins.However,the EmbR binding site on PknH was unknown.We conducted molecular simulation on the EmbR-peptides binding structures and discovered phosphorylated PknH 273-280(N′-HEALS^(P)DPD-C′)makesβstrand with the EmbR FHA domain,asβ-MoRF(MoRF;molecular recognition feature)does at its binding site.Hydrogen bond number analysis also supported the peptides’β-MoRF forming activity at the EmbR FHA domain.Also,we discovered that previously known phosphorylation residues might have their chronological order according to the phosphorylation status.The discovery validated that Mtb PknH 273-280(N′-HEALSDPD-C′)has reliable EmbR binding affinity.This approach is revolutionary in the computer-aided drug discovery field,because it is the first trial to discover the protein-protein interaction site,and find binding partner in nature from this site.
文摘The kinetics of internal boundaries relaxation: antiphase domain boundaries and interphase boundaries-in the conditions of high-temperature annealing and the structure transformations are investigated in homophase and heterophase systems. Homophase systems look like ordered binary alloy and include antiphase domain boundaries of various orientation. Clear components border on ordered alloy in heterophase systems and two processes take place simultaneously here-disordering of binary alloy and solution in ordered phase of clear component. Computer experiment is realized in the sphere of temperatures close to the temperature of order-disorder phase transition in the limits of two-dimensional model of atom diffusion at the vacant knots of crystal lattics.
基金This work was financially supported by the 973 Pro- ject from the Ministry of Science and Technology of China （No. 2014CB84561）, and the National Natural Science Foundation of China （Nos. 21571150, 21431005 and 21390391）.
文摘The structural phase transition compound {[（CH3）2CHCH2]2NH2}·[CF3COO] （1） has been synthesized based on the diisobutylamine and trifluoroacetic acid. The DSC data reveal that 1 undergoes a phase transition at 277 K （Tc）. When one chlorine atom replaces one fluorine atom on trifluoroacetate anion, three order-disorder phase transitions at 251 K （Ti）, 282 K （T2） and 290 K could be achieved owing to a stepwise release of rotation motions of the anion and cation in {[（CH3）2CHCH2]2NH2}·[CF2C[COO] （2）. Based on the variable temperature crystal structures, the phase transition in compound 1 is triggered by the rotation of three fluorine atoms on the trifluoroacetate anion synchronized with the motions of the methyl groups on the diisobutylammonium cation. However, in compound 2, the phase transitions can be realized by a sequence of motions of both the anion and cation. Besides, the dielectric- temperature dependences were investigated in order to prove this regulation process. All of this investigation will be beneficial to design and synthesis of the novel phase transition materials and molecular dielectric materials on pur- pose.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51572219,51872227,11204239,and 11447030)the Project of Natural Science Foundation of Shaanxi Province of China(Grant Nos.2015JM1018,2013JQ1018,15JK1759,and 15JK1714)the Science Foundation of Northwest University of China(Grant No.12NW06)
文摘Order–disorder phase transitions for CH3NH3PbCl3 are studied with density functional theory. Our calculations show that the disorder is manifested in two aspects in the cubic phase, namely, the disorder of orientation and rotation of organic groups. Organic groups of [CH3] and [NH3] in cubic crystals can easily rotate around its C3 axis. At the same time,[CH3NH3]^+ organic groups can also orient to different spatial directions due to the weak interactions between organic group and inorganic frame. Our results show that its possible phase transition path starts from the deviation of organic groups from the crystal c-axis. Its structural transition changes from disordered cubic phase to hydrogen-only disordered tetragonal structure in the process of decreasing symmetry. The disordered high temperature cubic phase can be expressed as a statistical average of substructures we rebuilt. The electrostatic repulsive force between adjacent organic groups triggers out the formation of low temperature phase on cooling.
基金This work was supported by the Foundation of Civil Aviation University of China (No. 2001-3-18).
文摘Based on cluster variation method (CVM) and natural iteration method (MM),order-disorder phase transition in the intercalation compounds M_(1/2)TiS_2 is simulated bycomputer. The favorable conditions, under which 3^(1/2)a_0 x a_0 superstructure is formed, aregiven, and the results are in good agreement with the experiments and theoretical calculations. Therelationship between critical temperature and M-ion-vacancy interaction parameter is linear.
