Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study

  title={Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study},
  author={Hui Li and Litong Zhang and Qingfeng Zeng and Junjie Wang and Laifei Cheng and Haitao Ren and Kang Guan},
  journal={Computational Materials Science},
The existences of potential crystal structures of ZrB and ZrB2 are studied by means of first-principles molecular dynamics calculations. The face-centered cubic ZrB (space group Fm-3 m, No. 225) with lattice constant a = 4.900 A and hexagonal ZrB2 (space group P6/mmm, No. 191) with a = 3.170 A and c = 3.544 A have been proved to be both mechanically and dynamically stable. The optimized lattice parameters for both ZrB and ZrB2 agree with both the experimental data and previous theoretical… Expand
A New Superhard Phase and Physical Properties of ZrB3 from First-Principles Calculations
Using the first-principles particle swarm optimization algorithm for crystal structural prediction, we have predicted a novel monoclinic C2/m structure for ZrB3, which is more energetically favorableExpand
Study on the bonding properties of ZrB2 (0001)/ZrC (111) interface via first-principles calculations
  • Zhanlong Yu, Weibing Guo, Shuo Yang, X. Haitao, Xiaoming Zhang
  • Materials Science
  • 2021
Abstract The bonding properties of ZrB2 (0001)/ZrC (111) interfaces were studied via the method of first-principles calculations. Firstly, eight kinds of interfaces with different terminations andExpand
Electronic structure and elastic properties of TiB2 and ZrB2
Abstract We investigate the electronic structure and elastic properties of TiB 2 and ZrB 2 . The electronic properties are computed within the framework of density functional theory (DFT) based onExpand
Novel metastable compounds in the Zr-B system: an ab initio evolutionary study.
  • J. Li, C. Fan
  • Materials Science, Medicine
  • Physical chemistry chemical physics : PCCP
  • 2015
Electronic structure calculations suggest that the new phases are both metallic, while electronic density maps show strong ionic bonding characteristics between the Zr and B atoms, which is consistent with their excellent ductility deduced from the bulk and shear moduli. Expand
ZrB2: Adjusting the phase structure to improve the brittle fracture and electronic properties
Abstract Although ZrB2 is a promising ultrahigh-temperature ceramic, the intrinsic brittleness and low fracture toughness are the main bottlenecks. To solve these key problems, by means ofExpand
Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design
Density functional theory calculations are used herein to explore the hexagonal (HX) NiAs-like polymorphs of Zr(B,C,N) and compare them with the corresponding Zr(B,C,N) Hagg-like face-centered-cubicExpand
Elastic and electronic properties of tI26-type Mg12RE (RE = Ce, Pr and Nd) phases
A detailed theoretical study of structural, elastic and electronic properties of tI26-type Mg12RE (RE = Ce, Pr and Nd) phases has been carried out by means of first-principles calculations based onExpand
First principles calculation of interfacial stability, energy and electronic properties of SiC/ZrB 2 interface
Abstract Interfacial models of SiC/ZrB2 composite coating were studied by first-principles calculations based on density functional theory (DFT). The cubic SiC and hexagonal ZrB2 were selected in ourExpand
Insight into structural, mechanical and thermodynamic properties of zirconium boride from first-principles calculations
Abstract Density functional theory combined with quasi-harmonic Debye model is applied to research structural, mechanical and thermodynamic properties of zirconium boride (ZrB) with B1 structure. TheExpand
First-principles study on predicting the crystal structures, mechanical properties and electronic structures of HfCxN1-x
Abstract The crystal structures, mechanical properties and electronic structures of HfCxN1-x have been predicted by using evolutionary structure search followed by the first-principles calculationsExpand


Electronic structure, elasticity and hardness of diborides of zirconium and hafnium: First principles calculations
Abstract The explanations for the bonding nature for ZrB 2 and HfB 2 from electronic structure calculations based on different approaches are inconsistent and even contradictory with each other.Expand
Structural analysis of phases and heterophase interfaces in the zirconium–boron system
The αZr–ZrB2 eutectic, a model system for metal–boride interfaces, was prepared by r.f. induction melting from high-purity zirconium ingots and zirconium diboride powders. At the eutectic compositionExpand
Temperature dependence of thermal expansion and elastic constants of single crystals of ZrB2 and the suitability of ZrB2 as a substrate for GaN film
Coefficients of thermal expansion (CTE) and elastic constants of single crystals of ZrB2 have been determined in the temperature ranges from room temperature to 1073 K and from room temperature toExpand
Experimental determination and symmetry related analysis of orientation relationships in heterophase interfaces: a case study in the ZrB system
Abstract Orientation relationships between phases in the ZrB binary system were determined using electron diffraction. Heterophase interfaces were produced during the solidification of the eutecticExpand
Growth and characterization of single crystal ZrB2
Abstract Single crystals of ZrB2 have been grown by an RF induction heated floating zone process under high ambient pressures. Pressures up to 20 atm were used to control the stoichiometry of theExpand
Electronic structure, bonding, and ground-state properties of AlB 2 -type transition-metal diborides
The electronic structure and ground state properties of AlB 2 type transition metal diborides TMB2 ~TM5Sc, Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, Hf, Ta! have been calculated using the self consistentExpand
Structural properties of ordered high-melting-temperature intermetallic alloys from first-principles total-energy calculations.
The linear augmented-plane-wave method is applied to the calculation of the equation of state and all of the zero-pressure elastic moduli for polycrystalline SbY, CoAl, and NbIr, and it is shown that in the case of CoAl the calculations provided a prediction for the bulk and shear moduli that were subsequently confirmed by the experiments of Fleischer. Expand
Ab initio study of phase transformations in boron nitride
The structural properties and phase stability of the four common polytypes of boron nitride, cubic zinc blende (c-BN!, hexagonal (h-BN!, wurtzite ( w-BN! and rhombohedral (r-BN!, are studied by abExpand
Thermodynamic assessment of B–Zr and Si–Zr binary systems
Abstract Both B–Zr and Si–Zr binary systems have been thermodynamically reassessed with CALPHAD approach. The liquid is treated as substitutional solution phase, of which the excess Gibbs energiesExpand
Cubic Hf3N4 and Zr3N4: A class of hard materials
We report ab initio computer modeling of the high-pressure cubic forms of Zr 3 N 4 and Hf 3 N 4 . Equilibrium structural parameters were derived at 0 K and zero pressure for differentExpand