Theoretical investigation of the phase equilibria of the Fe-Ni alloy has been performed by combining the FLAPW total energy calculations and the Cluster Variation Method through the Cluster Expansion Method. The calcu...Theoretical investigation of the phase equilibria of the Fe-Ni alloy has been performed by combining the FLAPW total energy calculations and the Cluster Variation Method through the Cluster Expansion Method. The calculations have proved the stabilization of the LIE phase at 1：3 stoichiometry, which is in agreement with the experimental result, and predicted the existence of L1 0 as a stable phase below 550 K; this L1 0 phase has been missing in the conventional phase diagram. The calculations are extended to the Fe-rich region that is characterized by a wide range phase separation and has drawn considerable attention because of the intriguing Invar property associated with a Fe concentration of 65%. To reveal the origin of the phase separation, a P-V curve in an entire concentration range is derived by the second derivative of free energy functional of the disordered phase with respect to the volume. The calculation confirmed that the phase separation is caused by the breakdown of the mechanical-stability criterion. The newly calculated phase separation line combined with the L1 0 and L12Eorder-disordered phase boundaries provides phase equilibria in the wider concentration range of the system. Furthermore, a coefficient of thermal expansion （CTE） is attempted by incorporating the thermal vibration effect through harmonic approximation of the Debye-Gruneisen model. The Invar behavior has been reproduced, and the origin of this anomalous volume change has been discussed.展开更多
Since the Cluster Variation Method(CVM)provides a more reasonable description ofmixing entropy than the Bragg-Williams approximation,it has gained a great success inconsideration of order-disorder transition and misci...Since the Cluster Variation Method(CVM)provides a more reasonable description ofmixing entropy than the Bragg-Williams approximation,it has gained a great success inconsideration of order-disorder transition and miscibility gap.However,when assessingdissimilar phases equilibrium,the distributions of pair interaction energies in the dissimilarphases may be different,which have influence on mixing entropy.The present articlestudies the influence of such factors as pair interaction energies,temperature,compositionand structure on mixing entropy,and provides a distinct physical image for the展开更多
Using discrete variational X. method within the local-density-functional theory and cluster models, the electronic structure and magnetic property or MnSh(Ce) are investigated.It is round that Sb5p state is much pola...Using discrete variational X. method within the local-density-functional theory and cluster models, the electronic structure and magnetic property or MnSh(Ce) are investigated.It is round that Sb5p state is much polarized by Ce doping.The spin moment of Sb changes from -0.06 V,in MnSh to -0.32μb, in MnSh(Ce).The interaction between Mn and doped Ce is small compared with that between Sb and Ce in MnSh(Ce).The influence to the magneto-optical Property of MnSh by the doped Ce is discussed. It is expected that the Sb-5p polarization caused by Ce will make MnSh(Ce)a promising magneto-optical material.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
针对北京城市热岛的空间变化特征及其发展趋势,重点探讨了北京城市热岛总体演变趋势及其多尺度非均匀分布特征与城市建筑群面积、中高层建筑群空间布局的相关关系。采用晴空过程北京城郊地面自动气象站AWS(Automatic weather station)...针对北京城市热岛的空间变化特征及其发展趋势,重点探讨了北京城市热岛总体演变趋势及其多尺度非均匀分布特征与城市建筑群面积、中高层建筑群空间布局的相关关系。采用晴空过程北京城郊地面自动气象站AWS(Automatic weather station)气温观测真值对卫星遥感云顶黑体温度TBB(Temperature of black body on the top of cloud)高分辨率场实施变分订正,解决城市热岛研究中高分辨率卫星遥感的客观性订正问题。研究结果揭示了北京城市建筑群面积及中高层建筑群布局对城市热岛群总体演变趋势、多尺度热岛群非均匀分布特征的显著影响效应。结果表明,北京晴空过程城区及近郊区多尺度热岛效应可由强、弱程度不同的热岛群"合成",北京地区热岛分布呈多尺度非均匀特征,即城区东西两侧为强热岛区,城西北园林区与古城中轴线区域为相对弱热岛区;在北京城市高速发展背景下,城郊街区热岛群的非均匀分布特征与城市建筑群布局之间存在着相关关系;城市建筑群面积及中高层建筑密集程度的差异可产生区域性强弱不同的热岛效应,这间接反映出北京城郊中高层建筑群暖气或空调排放热源的局地影响效应。上述研究结果可为城市发展有关建筑群布局与园林绿地规划设计提供科学依据。展开更多
文摘Theoretical investigation of the phase equilibria of the Fe-Ni alloy has been performed by combining the FLAPW total energy calculations and the Cluster Variation Method through the Cluster Expansion Method. The calculations have proved the stabilization of the LIE phase at 1：3 stoichiometry, which is in agreement with the experimental result, and predicted the existence of L1 0 as a stable phase below 550 K; this L1 0 phase has been missing in the conventional phase diagram. The calculations are extended to the Fe-rich region that is characterized by a wide range phase separation and has drawn considerable attention because of the intriguing Invar property associated with a Fe concentration of 65%. To reveal the origin of the phase separation, a P-V curve in an entire concentration range is derived by the second derivative of free energy functional of the disordered phase with respect to the volume. The calculation confirmed that the phase separation is caused by the breakdown of the mechanical-stability criterion. The newly calculated phase separation line combined with the L1 0 and L12Eorder-disordered phase boundaries provides phase equilibria in the wider concentration range of the system. Furthermore, a coefficient of thermal expansion （CTE） is attempted by incorporating the thermal vibration effect through harmonic approximation of the Debye-Gruneisen model. The Invar behavior has been reproduced, and the origin of this anomalous volume change has been discussed.
基金Project supported by the National Natural Science Foundation of China.
文摘Since the Cluster Variation Method(CVM)provides a more reasonable description ofmixing entropy than the Bragg-Williams approximation,it has gained a great success inconsideration of order-disorder transition and miscibility gap.However,when assessingdissimilar phases equilibrium,the distributions of pair interaction energies in the dissimilarphases may be different,which have influence on mixing entropy.The present articlestudies the influence of such factors as pair interaction energies,temperature,compositionand structure on mixing entropy,and provides a distinct physical image for the
文摘Using discrete variational X. method within the local-density-functional theory and cluster models, the electronic structure and magnetic property or MnSh(Ce) are investigated.It is round that Sb5p state is much polarized by Ce doping.The spin moment of Sb changes from -0.06 V,in MnSh to -0.32μb, in MnSh(Ce).The interaction between Mn and doped Ce is small compared with that between Sb and Ce in MnSh(Ce).The influence to the magneto-optical Property of MnSh by the doped Ce is discussed. It is expected that the Sb-5p polarization caused by Ce will make MnSh(Ce)a promising magneto-optical material.
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.
文摘针对北京城市热岛的空间变化特征及其发展趋势,重点探讨了北京城市热岛总体演变趋势及其多尺度非均匀分布特征与城市建筑群面积、中高层建筑群空间布局的相关关系。采用晴空过程北京城郊地面自动气象站AWS(Automatic weather station)气温观测真值对卫星遥感云顶黑体温度TBB(Temperature of black body on the top of cloud)高分辨率场实施变分订正,解决城市热岛研究中高分辨率卫星遥感的客观性订正问题。研究结果揭示了北京城市建筑群面积及中高层建筑群布局对城市热岛群总体演变趋势、多尺度热岛群非均匀分布特征的显著影响效应。结果表明,北京晴空过程城区及近郊区多尺度热岛效应可由强、弱程度不同的热岛群"合成",北京地区热岛分布呈多尺度非均匀特征,即城区东西两侧为强热岛区,城西北园林区与古城中轴线区域为相对弱热岛区;在北京城市高速发展背景下,城郊街区热岛群的非均匀分布特征与城市建筑群布局之间存在着相关关系;城市建筑群面积及中高层建筑密集程度的差异可产生区域性强弱不同的热岛效应,这间接反映出北京城郊中高层建筑群暖气或空调排放热源的局地影响效应。上述研究结果可为城市发展有关建筑群布局与园林绿地规划设计提供科学依据。
