Phase stability, elastic and electronic properties of Cu–Zr binary system intermetallic compounds: A first-principles study

Du, Jinglian; Wen, Bin; Melnik, Roderick; Kawazoe, Yoshiyuki

doi:10.1016/j.jallcom.2013.11.018

Cited by 70 publications

(27 citation statements)

References 76 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Moreover, the values of resistivity of this compound are lower than those for pure zirconium. These observations are in sharp contrast with usual behavior of resistivity of metallic alloys [25] and also contradicts with theoretical predictions made in [20] where CuZr 2 is considered to be a semiconductor with pronounced pseudo-gap at Fermi level.…”

Section: Resultscontrasting

confidence: 91%

“…However, the electronic structure of the Cu-Zr intermetallic compounds investigated by first principles calculations [19,20] demonstrates low electron density of states at the Fermi energy. It has been suggested by J.…”

Section: A C C E P T E D Accepted Manuscriptmentioning

confidence: 99%

“…It has been suggested by J. Du et al [20] that the CuZr 2 compound is semiconductor with indirect band gap of 0.227 eV, while the other intermetallics are conductors.…”

Section: A C C E P T E D Accepted Manuscriptmentioning

confidence: 99%

See 2 more Smart Citations

Anomalous electrical conductivity in rapidly crystallized Cu100−Zr (x = 50–66.6) alloys

Упоров

Эстемирова

Chtchelkatchev

et al. 2015

Journal of Alloys and Compounds

View full text Add to dashboard Cite

Cu 100−x Zr x (x = 50, 54, 60 and 66.6) polycrystalline alloys were prepared by arc-melting. The crystal structure of the ingots has been examined by X-ray diffraction. Non-equilibrium martensitic phases with monoclinic structure were detected in all the alloys except Cu 33.4 Zr 66.6 . Temperature dependencies of electrical resistivity in the temperature range of T = 4 -300 K have been experimentally obtained as well as room temperature values of Hall coefficients and thermal conductivity. Electrical resistivity demonstrates anomalous behavior. At the temperatures lower than 20 K, their temperature dependencies are non-monotonous with pronounced minima. At elevated temperatures they have sufficiently non-linear character which cannot be described within framework of the standard Bloch-Grüneisen model. We show that experimental resistivity dependencies may be perfectly fitted by generalized Bloch-Grüneisen model with variable Debye temperature. We found that both the electrical resistivity and the Hall coefficients reveal metallic-type conductivity in the Cu-Zr alloys. The estimated values of both the charge carrier mobility and the phonon contribution to thermal and electric conductivity indicate the strong lattice defects and structure disorder. considered while physical properties of crystalline Cu-Zr alloys have not been systematically investigated. There are only few reports devoted to this problem [12,13,14,15,16]. In our opinion, investigation of the Cu-Zr alloys in crystalline state may also give useful information to understand the nature of their glass-forming ability.A study of transport properties, such as electrical and thermal conductivity and Hall coefficient, gives information on charge scattering mechanisms. Quenched Cu-Zr alloys tend to form metastable and disordered phases, such as martinsitic monoclinic structures [17]. Obviously, any structural defects affect electron transport noticeably. Authors of [12] have shown that the electrical resistivity of some Cu-Zr alloys demonstrates significantly nonlinear temperature dependences in crystalline state. Besides, positive Hall coefficients and large electrical resistivity (100 -150 µOhm×cm) have been observed for the alloys at room temperature. These results have been interpreted within the framework

show abstract

Section: Resultscontrasting

confidence: 91%

Section: A C C E P T E D Accepted Manuscriptmentioning

confidence: 99%

See 1 more Smart Citation

Anomalous electrical conductivity in rapidly crystallized Cu100−Zr (x = 50–66.6) alloys

Упоров

Эстемирова

Chtchelkatchev

et al. 2015

Journal of Alloys and Compounds

View full text Add to dashboard Cite

show abstract

“…So the authors of Refs. 28 The stability of Cu 2 Zr compound has been also predicted by ab-initio calculations 78,79 . In the absence of experimental structural data, the structure of the compound has been chosen as that for Au 2 V alloy.…”

Section: Local Orientational Ordermentioning

confidence: 99%

Cooling rate dependence of simulated Cu64.5Zr35.5 metallic glass structure

Ryltsev

Klumov

Chtchelkatchev

et al. 2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

Using molecular dynamics simulations with embedded atom model potential, we study structural evolution of Cu64.5Zr35.5 alloy during the cooling in a wide range of cooling rates γ ∈ (1.5 · 10 9 , 10 13 ) K/s. Investigating short-and medium-range order, we show that structure of Cu64.5Zr35.5 metallic glass essentially depends on cooling rate. In particular, a decrease of the cooling rate leads to a increase of abundances of both the icosahedral-like clusters and Frank-Kasper Z16 polyhedra. The amounts of these clusters in the glassy state drastically increase at the γmin = 1.5 · 10 9 K/s. Analysing the structure of the glass at γmin, we observe the formation of nano-sized crystalline grain of Cu2Zr intermetallic compound with the structure of Cu2Mg Laves phase. The structure of this compound is isomorphous with that for Cu5Zr intermetallic compound. Both crystal lattices consist of two type of clusters: Cu-centered 13-atom icosahedral-like cluster and Zr-centered 17-atom Frank-Kasper polyhedron Z16. That suggests the same structural motifs for the metallic glass and intermetallic compounds and explains the drastic increase of the abundances of these clusters observed at γmin.

show abstract

“…For over 20 years, it has been known that Cu and Zr together have an excellent glass forming ability, proven by different methods of fabrication (Chen, 1993;Brunelli, 2001;Du, 2014;Ristic, 2015). In order to compare the changes in the phases in the CuNi and Cu-Zr systems in this study, the same mechanical alloying conditions were used for both systems.…”

Section: Copper and Zirconium Milling Mechanical Alloyingmentioning

confidence: 99%

Characterization of phase changes during fabrication of copper alloys, crystalline and non-crystalline, prepared by mechanical alloying

Rojas¹,

Martínez²,

Aguilar³

et al. 2016

ing.inv.

View full text Add to dashboard Cite

The manufacture of alloys in solid state has many differences with the conventional melting (casting) process. In the case of high energy milling or mechanical alloying, phase transformations of the raw materials are promoted by a large amount of energy that is introduced by impact with the grinding medium; there is no melting, but the microstructural changes go from microstructural refinement to amorphization in solid state. This work studies the behavior of pure metals (Cu and Ni), and different binary alloys (Cu-Ni and Cu-Zr), under the same milling/mechanical alloying conditions. After high-energy milling, X ray diffraction (XRD) patterns were analyzed to determine changes in the lattice parameter and find both microstrain and crystallite sizes, which were first calculated using the Williamson-Hall (W-H) method and then compared with the transmission electron microscope (TEM) images. Calculations showed a relatively appropriate approach to observations with TEM; however, in general, TEM observations detect heterogeneities, which are not considered for the W-H method. As for results, in the set of pure metals, we show that pure nickel undergoes more microstrain deformations, and is more abrasive than copper (and copper alloys). In binary systems, there was a complete solid solution in the Cu-Ni system and a glass-forming ability for the Cu-Zr, as a function of the Zr content. Mathematical methods cannot be applied when the systems have amorphization because there are no equations representing this process during milling. A general conclusion suggests that, under the same milling conditions, results are very different due to the significant impact of the composition: nickel easily forms a solid solution, while with a higher zirconium content there is a higher degree of glassforming ability.

show abstract

Phase stability, elastic and electronic properties of Cu–Zr binary system intermetallic compounds: A first-principles study

Cited by 70 publications

References 76 publications

Anomalous electrical conductivity in rapidly crystallized Cu100−Zr (x = 50–66.6) alloys

Anomalous electrical conductivity in rapidly crystallized Cu100−Zr (x = 50–66.6) alloys

Cooling rate dependence of simulated Cu64.5Zr35.5 metallic glass structure

Characterization of phase changes during fabrication of copper alloys, crystalline and non-crystalline, prepared by mechanical alloying

Contact Info

Product

Resources

About