Pressure and tension effects on mechanical properties of ZrAl{sub 2}

Journal Article · Sat Nov 15 04:00:00 EST 2014 · AIP Advances

DOI:https://doi.org/10.1063/1.4903171· OSTI ID:22420175

Zhang, Pinliang; Tang, Xiuzhang ^[1]; Meng, Fanchen ^[2]; Gong, Zizheng ^[3]; Ji, Guangfu ^[4]; Yang, Jinke ^[5]

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1. China Institute of Atomic Energy, P. O. Box 275-7, Beijing 102413 (China)
2. Department of Physics and Astronomy, Clemson University, Clemson, South Carolina, 29634 (United States)
3. National Key Laboratory of Science and Technology on Reliability and Environment Engineering, Beijing Institute of Spacecraft Environment Engineering, Beijing 100094 (China)
4. Laboratory for Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621900 (China)
5. Department of Basic Courses, SouthWest JiaoTong University-Emei, Emei 614202 (China)

Structural, elastic, thermodynamic of ZrAl{sub 2} under pressure, ideal strength and deformation mode under tension are investigated by the first-principles method. The calculated structural parameters at zero pressure are in consistent with experiments. Under pressure, elastic constants and their pressure dependence are obtained using the static finite strain technique. ZrAl{sub 2} exhibits lower elastic anisotropy. The linear thermal expansion coefficient shows greater effects of temperature at lower pressure. The ideal tensile have been investigated by stress–strain calculations. Finally, the microscopic mechanism that determines the structural stability is studied using the results of electronic structure calculations. We propose that the weakening of Zr-Zr leads to the significant change of stress–strain curve at strain ∼0.27, and the breaking of Zr{sub 2}-Zr{sub 3} leads to the structural instability of ZrAl{sub 2} under large tensile strains.

• OSTI ID: 22420175
• Journal Information: AIP Advances, Journal Name: AIP Advances Journal Issue: 11 Vol. 4; ISSN AAIDBI; ISSN 2158-3226
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ANISOTROPY
ELECTRONIC STRUCTURE
MECHANICAL PROPERTIES
PRESSURE DEPENDENCE
STRAINS
STRESSES
THERMAL EXPANSION