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Abstract <p>Using computer methods (ToposPro software package), a combinatorial–topological analysis and modeling of the self-assembly of Yb<sub>4</sub>Ni<sub>6</sub>Al<sub>23</sub>-<i>mS</i>66 (<i>a</i> = 15.834 Å, <i>b</i> = 4.069 Å, <i>c</i> = 18.180 Å, <i>V</i> = 1079.47 Å<sup>3</sup>, β&#xa0;= 112.84°, C 2/m, (no. 12), and U<sub>4</sub>Ni<sub>5</sub>Al<sub>18</sub>-<i>mS</i>54 (<i>a</i> = 15.547 Å, <i>b</i> = 4.061 Å, <i>c</i> = 16.458 Å, β = 120.00°, <i>V</i> = 899.89 Å<sup>3</sup>, <i>Cm</i> (no. 8) crystal structures are carried out. For Y<sub>4</sub>Ni<sub>6</sub>Al<sub>23</sub>-<i>mS</i>66, 85 cluster-structure variants are established: 6 variants with <i>N</i> = 3, 54 variants with <i>N</i> = 4, and 25 variants with <i>N</i> = 5. A variant of the self-assembly of the crystal structure is considered with the participation of clusters <i>K</i>6(–1) = 0@6(Yb<sub>2</sub>Ni<sub>2</sub>Al<sub>2</sub>) and <i>K</i>6 = 0@6(Al<sub>2</sub>NiAlAl<sub>2</sub>), <i>K</i>4 = @4(YbNiAl2) in the form of a tetrahedron, and <i>K</i>3 = 0@3 (Al<sub>3</sub>) in the form of 3 rings, as well as Al spacer atoms. For U<sub>4</sub>Ni<sub>5</sub>Al<sub>18</sub>-<i>mS</i>54, 1023 cluster-structure variants were established: 88 variants with <i>N</i> = 4, 485 variants with <i>N</i> = 5, and 442 variants with <i>N</i> = 6. A variant of the self-assembly of a crystal structure is considered with the participation of clusters <i>K</i>6a = 0@6(UNiAl<sub>5</sub>), <i>K</i>6b = 0@6(UNiAl<sub>5</sub>), and <i>K</i>6c = 0@6(U<sub>2</sub>Al<sub>2</sub>Ni<sub>2</sub>) in the form of paired tetrahedra, and clusters <i>K</i>3 = 0@3(NiAl<sub>2</sub>), as well as spacer atoms Ni5, Al3, and Al4. The symmetry and topological code of the self-assembly processes of 3D structures from precursor clusters is reconstructed in the following form: primary chain → layer → framework.</p>

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Cluster Self-Organization of Intermetallic Systems: Precursor Clusters K3, K5, and K6 for the Self-Assembly of the Yb4Ni6Al23-mS66 and U4Ni5Al18-mS54 Crystal Structures

  • 期刊论文

  • 发表日期：

    2025年8月1日

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  • G. D. Ilyushin

摘要

Abstract

Using computer methods (ToposPro software package), a combinatorial–topological analysis and modeling of the self-assembly of Yb4Ni6Al23-mS66 (a = 15.834 Å, b = 4.069 Å, c = 18.180 Å, V = 1079.47 Å3, β = 112.84°, C 2/m, (no. 12), and U4Ni5Al18-mS54 (a = 15.547 Å, b = 4.061 Å, c = 16.458 Å, β = 120.00°, V = 899.89 Å3, Cm (no. 8) crystal structures are carried out. For Y4Ni6Al23-mS66, 85 cluster-structure variants are established: 6 variants with N = 3, 54 variants with N = 4, and 25 variants with N = 5. A variant of the self-assembly of the crystal structure is considered with the participation of clusters K6(–1) = 0@6(Yb2Ni2Al2) and K6 = 0@6(Al2NiAlAl2), K4 = @4(YbNiAl2) in the form of a tetrahedron, and K3 = 0@3 (Al3) in the form of 3 rings, as well as Al spacer atoms. For U4Ni5Al18-mS54, 1023 cluster-structure variants were established: 88 variants with N = 4, 485 variants with N = 5, and 442 variants with N = 6. A variant of the self-assembly of a crystal structure is considered with the participation of clusters K6a = 0@6(UNiAl5), K6b = 0@6(UNiAl5), and K6c = 0@6(U2Al2Ni2) in the form of paired tetrahedra, and clusters K3 = 0@3(NiAl2), as well as spacer atoms Ni5, Al3, and Al4. The symmetry and topological code of the self-assembly processes of 3D structures from precursor clusters is reconstructed in the following form: primary chain → layer → framework.