A first-principle study on the phase transition, electronic structure, and mechanical properties of three-phase ZrTi2 alloy under high pressure*

Xiao-Li Yuan (), Mi-An Xue (), Wen Chen and Tian-Qing An
Additional contact information
Xiao-Li Yuan: College of Science, Hohai University
Mi-An Xue: College of Harbour Coastal and Offshore Engineering, Hohai University
Wen Chen: College of Mechanics and Materials, Hohai University
Tian-Qing An: College of Science, Hohai University

The European Physical Journal B: Condensed Matter and Complex Systems, 2016, vol. 89, issue 11, 1-8

Abstract: Abstract We employed density-functional theory (DFT) within the generalized gradient approximation (GGA) to investigate the ZrTi2 alloy, and obtained its structural phase transition, mechanical behavior, Gibbs free energy as a function of pressure, P-V equation of state, electronic and Mulliken population analysis results. The lattice parameters and P-V EOS for α, β and ω phases revealed by our calculations are consistent with other experimental and computational values. The elastic constants obtained suggest that ω-ZrTi2 and α-ZrTi2 are mechanically stable, and that β-ZrTi2 is mechanically unstable at 0 GPa, but becomes more stable with increasing pressure. Our calculated results indicate a phase transition sequence of α → ω → β for ZrTi2. Both the bulk modulus B and shear modulus G increase linearly with increasing pressure for three phases. The G/B values illustrated good ductility of ZrTi2 alloy for three phases, with ω

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2016
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/e2016-70218-0 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:89:y:2016:i:11:d:10.1140_epjb_e2016-70218-0

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2016-70218-0

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().