In this paper,it is pointed out that the descriptions of alloy phase structures are dependent on structural unit sequence.In the systematic science of alloys(SSA),the alloy phase structures are described by means of t...In this paper,it is pointed out that the descriptions of alloy phase structures are dependent on structural unit sequence.In the systematic science of alloys(SSA),the alloy phase structures are described by means of the symmetry element sequence combining with characteristic atom sequence.It is named the characteristic atom arranging structure,which can display the characteristic atoms at the lattice sites and the micro-inhomogeneity,besides the symmetry.Each characteristic atom has its own characters:neighboring configuration,potential energy,volume and electronic structure.The micro-inhomogeneity of alloy phases can be described by concentrations and short-range ordered parameters of characteristic atoms.The differences between the electronic structures of alloy phases and electronic structures of characteristic atoms in the alloy phases are also discussed.展开更多
In this paper, taking Nb-Mo alloy system as an example, the equations of concentration of characteristic atoms of alloys in BCC structure were obtained on the basis of the idea of systematic science of alloys and the ...In this paper, taking Nb-Mo alloy system as an example, the equations of concentration of characteristic atoms of alloys in BCC structure were obtained on the basis of the idea of systematic science of alloys and the number of coordination atoms. The concentrations of characteristic atoms in B2-NbMo type ordered alloys were calculated as functions of ordering degree（s） and composition Xuo. When S=Smax, the concentrations of characteristic atoms of stoichiometric B2-NbMo intermetallic compound are equal to that of alloys, that is, X8^Nb = 0.5 at, X0^Mo= 0.5 at. As ordering degree decreases, characteristic atoms A8^Nb and A0^Mo of B2-NbMo type ordered alloy split. And the degree of splitting of characteristic atoms increases with the ordering degree decreasing. Therefore, disordered alloys and various types of ordered alloys can be designed.展开更多
Using the one-atom theory (OA) of pure metals, the atomic states of Ru metal with hcp structure, fcc structure, bcc structure and liquid state were determined as fol- lows: [Kr](4dn)3.78(4dc)2.22(5sc)1.77(5sf)0.23,Ψa...Using the one-atom theory (OA) of pure metals, the atomic states of Ru metal with hcp structure, fcc structure, bcc structure and liquid state were determined as fol- lows: [Kr](4dn)3.78(4dc)2.22(5sc)1.77(5sf)0.23,Ψa(fcc-Ru)=[Kr](4dn)3.70(4dc)2.44 (5sc)1.42(5sf)0.44, Ψ a(bcc-Ru)=[Kr](4dn)4.00(4dc)2.22(5sc)1.56(5sf)0.22, Ψ a(L-Ru)=[Kr](4dn)4.00(4dc)2.00(5sc)1.52 (5sf)0.48. The potential curve and physical properties as a function of temperature for hcp-Ru such as lattice constant, cohesive energy, linear thermal expansion coeffi- cient, specific heat and Gibbs energy and so on were calculated quantitatively. The theoretical results are in excellent agreement with experimental value. The rela- tionship between the atomic states and catalytic performance was explained qualitatively and these supplied the designation of Ru metal and relative materials with theoretical instruction and complete data.展开更多
Based on the idea of systematic science of alloys, we derived the interaction equations of binary alloys in BCC structure in this paper. According to the basic information of characteristic atoms sequences and charact...Based on the idea of systematic science of alloys, we derived the interaction equations of binary alloys in BCC structure in this paper. According to the basic information of characteristic atoms sequences and characteristic crystals sequences of Nb-Mo alloy system and the concentrations of characteristic atoms of Nb-Mo alloy system, the properties of DO3-Nb3Mo type ordered alloys, B2-NbMo type ordered alloys and DO3-NbMo3 type ordered alloys and disordered alloys were calcu-lated. The results show that the properties of ordered alloys exhibit stronger variations than those of disordered Nb(1-x)Mox alloys when approaching the stoichiometric ratio, whereas the opposite trend occurs when deviating from the stoichiometric ratio. The main reason is that the ordering degree is maximal at the stoichiometric ratio while it decreases linearly when deviating from stoichiometric ratio. On the contrary, the number of bonding electrons among atoms increases with the simultaneous decreasing of the nearly free electrons, which shortens the bond lengths and thus strengthens the crystal bonding.展开更多
基金supported by the National Natural Science Foundation of China(Grant No 51071181)the National Nature Science Foundation of Hunan Province(Grant No 2010FJ4034)
文摘In this paper,it is pointed out that the descriptions of alloy phase structures are dependent on structural unit sequence.In the systematic science of alloys(SSA),the alloy phase structures are described by means of the symmetry element sequence combining with characteristic atom sequence.It is named the characteristic atom arranging structure,which can display the characteristic atoms at the lattice sites and the micro-inhomogeneity,besides the symmetry.Each characteristic atom has its own characters:neighboring configuration,potential energy,volume and electronic structure.The micro-inhomogeneity of alloy phases can be described by concentrations and short-range ordered parameters of characteristic atoms.The differences between the electronic structures of alloy phases and electronic structures of characteristic atoms in the alloy phases are also discussed.
基金supported by the National Natural Science Foundation of China(Grant No.50954006)Hunan Science and Technology Department (Grant No.2009GK3152)+1 种基金Hunan Provincial Construction Department (Grant No.201012)Hunan Provincial Education Department(Grant No.21KZ)
文摘In this paper, taking Nb-Mo alloy system as an example, the equations of concentration of characteristic atoms of alloys in BCC structure were obtained on the basis of the idea of systematic science of alloys and the number of coordination atoms. The concentrations of characteristic atoms in B2-NbMo type ordered alloys were calculated as functions of ordering degree（s） and composition Xuo. When S=Smax, the concentrations of characteristic atoms of stoichiometric B2-NbMo intermetallic compound are equal to that of alloys, that is, X8^Nb = 0.5 at, X0^Mo= 0.5 at. As ordering degree decreases, characteristic atoms A8^Nb and A0^Mo of B2-NbMo type ordered alloy split. And the degree of splitting of characteristic atoms increases with the ordering degree decreasing. Therefore, disordered alloys and various types of ordered alloys can be designed.
基金Supported by the National Natural Science Foundation of China (Grants Nos. 50271085 and 50471058)the Natural Science Foundation of Hunan Province (Grant No. 06FJ3133)
文摘Using the one-atom theory (OA) of pure metals, the atomic states of Ru metal with hcp structure, fcc structure, bcc structure and liquid state were determined as fol- lows: [Kr](4dn)3.78(4dc)2.22(5sc)1.77(5sf)0.23,Ψa(fcc-Ru)=[Kr](4dn)3.70(4dc)2.44 (5sc)1.42(5sf)0.44, Ψ a(bcc-Ru)=[Kr](4dn)4.00(4dc)2.22(5sc)1.56(5sf)0.22, Ψ a(L-Ru)=[Kr](4dn)4.00(4dc)2.00(5sc)1.52 (5sf)0.48. The potential curve and physical properties as a function of temperature for hcp-Ru such as lattice constant, cohesive energy, linear thermal expansion coeffi- cient, specific heat and Gibbs energy and so on were calculated quantitatively. The theoretical results are in excellent agreement with experimental value. The rela- tionship between the atomic states and catalytic performance was explained qualitatively and these supplied the designation of Ru metal and relative materials with theoretical instruction and complete data.
基金supported by the National Natural Science Foundation of China (Grant No. 50954006)Hunan Science and Technology Department (Grant No. 2010RS4015)+2 种基金Hunan Provincial Construction Department (Grant No. 201012)Hunan Provincial Education Department (Grant No. 21KZ)Changsha City Science and Technology Department (GrantNo. K1003048-11)
文摘Based on the idea of systematic science of alloys, we derived the interaction equations of binary alloys in BCC structure in this paper. According to the basic information of characteristic atoms sequences and characteristic crystals sequences of Nb-Mo alloy system and the concentrations of characteristic atoms of Nb-Mo alloy system, the properties of DO3-Nb3Mo type ordered alloys, B2-NbMo type ordered alloys and DO3-NbMo3 type ordered alloys and disordered alloys were calcu-lated. The results show that the properties of ordered alloys exhibit stronger variations than those of disordered Nb(1-x)Mox alloys when approaching the stoichiometric ratio, whereas the opposite trend occurs when deviating from the stoichiometric ratio. The main reason is that the ordering degree is maximal at the stoichiometric ratio while it decreases linearly when deviating from stoichiometric ratio. On the contrary, the number of bonding electrons among atoms increases with the simultaneous decreasing of the nearly free electrons, which shortens the bond lengths and thus strengthens the crystal bonding.
