First-principles investigation of structural stability, mechanical and thermodynamic properties of Pt3Zr5 compounds

被引：69

作者：

Pan, Yong ^{[1
]}

Yu, Ende ^{[1
]}

机构：

[1] Southwest Petr Univ, Sch New Energy & Mat, Chengdu 610500, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2021年 / 611卷

关键词：

Pt3Zr5; Structure; Mechanical properties; Thermodynamic properties; First-principles calculations; BEHAVIOR; NBSI2; AL;

D O I：

10.1016/j.physb.2021.412936

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Pt?Zr compounds are promising high-temperature structural materials due to the high melting point, high strength and excellent oxidation resistance etc. However, the correlation between structure and the related properties of Pt3Zr5 is entirely unclear. Here, we apply the first-principles calculations to study the structural stability, mechanical and thermodynamic properties of Pt3Zr5. Four structures: hexagonal (P63/mcm), tetragonal (I4/mcm), orthorhombic (Pbam) and orthorhombic (Cmcm) are considered. The calculated results show that the four Pt3Zr5 structures are thermodynamically stable at the ground state. In particular, the hexagonal (P63/mcm) phase is more thermodynamically stable than the other three structures. The calculated elastic modulus shows that the tetragonal (I4/mcm) Pt3Zr5 structure has stronger bulk deformation resistance in comparison to the other three structures. However, the hexagonal structure (P63/mcm) has stronger shear deformation resistance and higher elastic stiffness in comparison to the other structures. Naturally, the high mechanical properties of Pt3Zr5 are attributed to the strong cohesive force between Pt layer and the Zr layer. Finally, it is found the calculated Debye temperature of the hexagonal (P63/mcm) is 265.0 K, which is larger than the other structures.

引用

页数：7

共 49 条

[1] Pt3Zr(0001): A substrate for growing well-ordered ultrathin zirconia films by oxidation [J].

Antlanger, Moritz ;

Mayr-Schmoelzer, Wernfried ;

Pavelec, Jiri ;

Mittendorfer, Florian ;

Redinger, Josef ;

Varga, Peter ;

Diebold, Ulrike ;

Schmid, Michael .

PHYSICAL REVIEW B, 2012, 86 (03)

[2] Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation [J].

Bai, Xue ;

Li, Jia-hao ;

Dai, Ye ;

Liu, Bai-xin .

TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 2013, 23 (12) :3704-3713

[3] First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW [J].

Bhandari, Uttam ;

Zhang, Congyan ;

Guo, Shengmin ;

Yang, Shizhong .

INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS, 2020, 27 (10) :1398-1404

[4] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[5] Precipitation behavior of dispersoids and elevated-temperature properties in Al-Si-Mg foundry alloy with Mo addition [J].

Chen, S. ;

Liu, K. ;

Chen, X-G .

JOURNAL OF MATERIALS RESEARCH, 2019, 34 (18) :3071-3081

[6] Effect of Mo, Zr, and Y on the high-temperature properties of Al-Cu-Mn alloy [J].

Ding, Jinhua ;

Cui, Chunxiang ;

Sun, Yijiao ;

Zhao, Lichen ;

Cui, Sen .

JOURNAL OF MATERIALS RESEARCH, 2019, 34 (22) :3853-3861

[7] Ultra-high temperature intermetallics for the third millennium [J].

Fairbank, GB ;

Humphreys, CJ ;

Kelly, A ;

Jones, CN .

INTERMETALLICS, 2000, 8 (9-11) :1091-1100

[8] Thermal dependence of the mechanical properties of NiTiSn using first-principles calculations and high-pressure X-ray diffraction [J].

Hermet, P. ;

Haines, J. ;

Granier, D. ;

Tillard, M. ;

Jund, P. .

JOURNAL OF ALLOYS AND COMPOUNDS, 2020, 823

[9] THE ELASTIC BEHAVIOUR OF A CRYSTALLINE AGGREGATE [J].

HILL, R .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1952, 65 (389) :349-355

[10] High-entropy oxide thin films based on Al-Cr-Nb-Ta-Ti [J].

Kirnbauer, Alexander ;

Spadt, Christoph ;

Koller, Christian M. ;

Kolozsvari, Szilard ;

Mayrhofer, Paul H. .

VACUUM, 2019, 168

← 1 2 3 4 5 →