Structural, mechanical, thermodynamic and electronic properties of Pt3M (M = Al, Co, Hf, Sc, Y, Zr) compounds under high pressure

Li, Zongbo; Xiong, Kai; Jin, Chengchen; Sun, Yingjie; Wang, Baowen; Zhang, Shunmeng; He, Junjie; Mao, Yong

doi:10.1007/s12598-020-01656-2

Cited by 22 publications

(4 citation statements)

References 52 publications

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“… 98 The ELF distribution between adjacent Pt–Pt atoms forming the Pt 6 octahedron is more uniform, implying its metallic character. Similar to related structures with Sc, Zr, and Hf, 98 , 99 the ELF distribution in the (002) plane features the electron localization domains (ELF = 0.30), corresponding to weak pairwise Pt–Pt interactions ( Figure 3 c,d).…”

Section: Resultssupporting

confidence: 62%

“…98 The ELF distribution between adjacent Pt−Pt atoms forming the Pt 6 octahedron is more uniform, implying its metallic character. Similar to related structures with Sc, Zr, and Hf, 98,99 the ELF distribution in the (002) plane features the electron localization domains (ELF = 0.30), corresponding to weak pairwise Pt−Pt interactions (Figure 3c,d). In the type-I model, the layers containing Y and Pt interleave with the layers composed of 4.8 2 boron nets along the z direction (Figure 4a) and correspond structurally to the substructures of YPt 3 (Figures 3c and S8a) and YB 6 (Figures 3a, and S8c,b), respectively.…”

Section: Electron Localization Functionsupporting

confidence: 61%

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Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Salamakha,

Sologub,

Stöger

et al. 2023

Inorg. Chem.

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Two new ternary platinum borides, YPt x B6–2x and YbPt x B6–2x , were obtained by argon-arc melting of the elements followed by annealing at 780 °C (750 °C). The structures of these compounds combine the fragments of CaB6- and AuCu3-type structures [space group Pm3̅m; x = 1.15, a = 4.0550(4) Å and x = 1.34, a = 4.0449(2) Å for YPt x B6–2x and YbPt x B6–2x , respectively; single-crystal X-ray diffraction]. Two possible variants of B/Pt ordering (space group P4/mmm) were created via a group-subgroup approach targeting the derived stoichiometry. The architecture of the type-I YPt x B6–2x structure model (a′ = a, b′ = b, c′ = c) combines the 4.82 boron nets alternating with the layers of Y and Pt; the type-II YPt x B6–2x structure model (a′ = 2a, b′ = 2b, c′ = c) exhibits columns of linked [B24] truncated cubes filled with Y running along the c axis. The striking features of both structural models are [B4Pt2] octahedra. The structural similarities with hitherto reported structures (YB2C2, M2Ni21B20, MNi21B20, and ErNiB4) were drawn supporting the verity of these models. A chemical bonding analysis for type-I and type-II YPt x B6–2x based on electron localization function distribution revealed a two-center interaction forming the 4.82 boron nets for type-I YPt x B6–2x and a covalent bonding within [B4Pt2] octahedra as well as a two-center interaction for B–B intraoctahedral bonds for type-II YPt x B6–2x . Analysis of Bader charges revealed the cationic character of the yttrium atoms. The interactions for nondistorted areas of the structures agree well with the bonding picture calculated for constituent building structures, YB6 and YPt3. Electronic structure calculations predict YPt x B6–2x to be a metal with the density of states of around N(E F) = 1 states eV–1 f.u.–1. The exploration of the Y–Pt–B system in the relevant concentration range elucidated the homogeneity field of YPt x B6–2x (0.90 ≤ x ≤ 1.40) and revealed the existence of three more ternary phases at 780 °C: YPt2B (space group P6222), YPt3B (space group P4mm), and YPt5B2 (space group C2/m).

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Section: Resultssupporting

confidence: 62%

Section: Electron Localization Functionsupporting

confidence: 61%

Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Salamakha,

Sologub,

Stöger

et al. 2023

Inorg. Chem.

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“…DFT-based AIMD simulations were performed with the projector augmented wave [20] pseudopotentials and the generalized gradient approximation with Perdew-Burke-Ernzerhof functional [21,22], as implemented in Vienna ab initio simulation package. The plane-wave cutoff energy was set as 270 eV [23][24][25][26][27][28]. The canonical NVT (i.e.…”

Section: Computational Methodologymentioning

confidence: 99%

Ab initio molecular dynamics study of the local structures and migration behaviors of liquid Sb-based alloys

Li,

Feng

et al. 2023

J. Phys. D: Appl. Phys.

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High-purity Sb is widely applied in the semiconductor industry, infrared detection and non-volatile memory. An in-depth knowledge of the local structure and related properties in liquid Sb-based alloys proves to be highly advantageous in the purification of Sb. In this work, an ab initio molecular dynamics simulation was used to study the local structures, dynamical properties, electronic structures and migration behaviors of liquid X-containing (X = As, Bi, Cu, Fe) Sb-based alloys. Among these solute atoms, the distribution coefficient of As/Bi is much larger than that of Cu/Fe. The results showed that the local structures around As/Bi are looser than those around Cu/Fe. The local structure around As/Bi contains a higher fraction of low-index bond pairs than that around Cu/Fe, and its local topological order of triples is closer to pure Sb melt. The coordination polyhedrons using As/Bi as the centered atom have more relaxed short-range order clusters than those using Cu/Fe as the centered atom. Different local structures and chemical effects may lead to different migration behaviors of solute atoms in the Sb melt.

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“…3.8 Pressure-modulated superconductivity with possible Tc above 30 K Superconductivity with higher transition temperatures has been always a holy grail for scientists to pursue. Static pressure serving as an independent non-thermal tuning parameter [140,141] has been utilized as an effective handle to enhancing the Tc of superconductivity.…”

Section: Electric-field Modulation Of the Superconductivitymentioning

confidence: 99%

Experimental progress on the emergent infinite-layer Ni-based superconductors

et al. 2022

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Structural, mechanical, thermodynamic and electronic properties of Pt3M (M = Al, Co, Hf, Sc, Y, Zr) compounds under high pressure

Cited by 22 publications

References 52 publications

Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Ab initio molecular dynamics study of the local structures and migration behaviors of liquid Sb-based alloys

Experimental progress on the emergent infinite-layer Ni-based superconductors

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Structural, mechanical, thermodynamic and electronic properties of Pt3M (M = Al, Co, Hf, Sc, Y, Zr) compounds under high pressure

Cited by 22 publications

References 52 publications

Electronic and Structural Properties of MPtxB6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Electronic and Structural Properties of MPtxB6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Ab initio molecular dynamics study of the local structures and migration behaviors of liquid Sb-based alloys

Experimental progress on the emergent infinite-layer Ni-based superconductors

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Product

Resources

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Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework