文档介绍：
peting, elastic and electronic properties of
intermetallic Zr2Cu: A first-principles study#
NING Jinliang, ZHANG Xinyu, SUN Na, Huang Xiaochun, MA Mingzhen, LIU Riping
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(State Key Laboratory of Metastable Materials Science and Technology, Yanshan University,
Qinhuangdao 066004, China)
Abstract: peting phases (C11b, C16 and E93) of intermetallic Zr2Cu have been
systematically investigated by first-principles calculations and quasi-harmonic Debye model. Both the
calculated equation of states (EOS) and pressure-enthalpy results indicate the probability of a structural
phase transition from C11b to C16 phase at around 11~14 GPa. The calculated ground state crystal
parameters and elastic constants of Zr2Cu in three structures are in consistence with experimental or
theoretical data available. All three phases are mechanically stable according to the elastic stability
criteria, and ductile according to Pugh’s ratio, while the ambient-stable C11b phase shows a higher
elastic anisotropy. Furthermore, electron density topological analysis indicates bonding difference of
three phases: C11b Zr2Cu possesses an intriguing pseudo BaFe2As2-type structure with the tetrahedral
interstitial charge density maxima serving as Fe-position pseudoatoms; C16 Zr2Cu contains Zr-pair
configurations bound through bifurcated Zr-Zr bonding paths; while E93 phase has only conventional
straight bonding. These electronic structure results may have implications for metallic glasses with
positions.
Key words: Bonding; Brittleness and Ductility; Ab-initio calculations; Phase stability; Electronic
structure of metals and alloys; Mechanical properties.
0 Introduction
Intermetallic Zr2Cu, with a MoSi2-type structure, is a pound at the
Zr-rich side of Zr-Cu phase diagram and belongs to a class of intermetallic
compounds that form based on the ‘early’ and ‘late’ transition elements (ET-LT).
ET-LT alloys exhibit numerous intriguing phenomena such as