Heat capacity of ZnO with cubic structure at high temperatures

Sun, Xiaowei; Liu, Zi‐Jiang; Chen, Q.F.; Lu, Hailong; Song, Ting; Wang, C.W.

doi:10.1016/j.ssc.2006.08.024

Cited by 37 publications

(16 citation statements)

References 37 publications

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“…The force field developed in this work is based on the interatomic potential derived by Oba et al for ZnO, from which the potential parameters were fitted to the RS cubic structure [36]. These parameters have been demonstrated such that the structural and thermodynamic parameters including equilibrium volume, lattice constant, isothermal bulk modulus, and its pressure derivative at standard condition are in good agreement with available experimental data and the latest theoretical results [33,36-38]. Therefore, the potentials could increase the confidence level of this study.…”

Section: Simulation Modelmentioning

confidence: 72%

Structure-dependent mechanical properties of ultrathin zinc oxide nanowires

Lee

Chang

et al. 2011

Nanoscale Res Lett

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Mechanical properties of ultrathin zinc oxide (ZnO) nanowires of about 0.7-1.1 nm width and in the unbuckled wurtzite (WZ) phase have been carried out by molecular dynamics simulation. As the width of the nanowire decreases, Young's modulus, stress-strain behavior, and yielding stress all increase. In addition, the yielding strength and Young's modulus of Type III are much lower than the other two types, because Type I and II have prominent edges on the cross-section of the nanowire. Due to the flexibility of the Zn-O bond, the phase transformation from an unbuckled WZ phase to a buckled WZ is observed under the tensile process, and this behavior is reversible. Moreover, one- and two-atom-wide chains can be observed before the ZnO nanowires rupture. These results indicate that the ultrathin nanowire possesses very high malleability.

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Section: Simulation Modelmentioning

confidence: 72%

Structure-dependent mechanical properties of ultrathin zinc oxide nanowires

Lee

Chang

et al. 2011

Nanoscale Res Lett

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“…The method is tested as an accurate and valid method for calculation of Debye functions of solids by applying it to ZnO and MgO samples [14,[28][29][30][31][32][33][34][35].…”

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confidence: 99%

Accurate Evaluation of the Specific Heat Capacity of Solids and its Application to MgO and ZnO Crystals

et al. 2009

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Using binomial coefficients, new, simple, and efficient algorithms are presented for the accurate and fast calculation of the heat capacity of solids depending on the Debye temperature. As will be seen, the present formulation yields compact, closed-form expressions which enable the straightforward calculation of the heat capacity of solids for arbitrary temperature values. Finally, the algorithm is used to simulate the variation of the specific heat capacity with temperature of MgO and ZnO crystals. The results were compared with those reported in the literature and found to be in close agreement with those of other studies.

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“…Consequently, four distinct sets are observed, two from crystalline phases – tetrahedron SG 186 and trigonal bipyramid and two that are only observed in the amorphous phase. At this stage we also note that there is another tetrahedron SG 216 from a ZnO crystalline phase , but it is almost identical to the tetrahedron considered here and hence not considered separately. Similar observation is made for octahedron SG 225 which is equivalent to the octahedron SG 205 considered here.…”

Section: Resultsmentioning

confidence: 57%

“…In order to do so, the indium, gallium, and zinc polyhedra, obtained from the amorphous phase, are compared with the polyhedra from the various crystalline systems of indium oxides [40], gallium oxides [41,42], zinc oxides [43][44][45], and crystalline InGaZnO 4 [46,47]. All these crystalline polyhedral templates are depicted in Fig.…”

Section: Methodology For Comparing Polyhedramentioning

confidence: 99%

Recurring polyhedral motifs in the amorphous indium gallium zinc oxide network

Divya

Prasad

2017

Phys. Status Solidi A

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The coordination polyhedra around the cations are the building blocks of ionic solids. For amorphous InGaZn oxide (a‐IGZO), these coordination polyhedra are identified to investigate properties that depend on short range interactions. Therefore, in this first principles based study, a large number (10) of samples of a‐IGZO were prepared by ab initio melt‐and‐quench molecular dynamics, so that several distinct samples of the amorphous landscape are obtained corresponding to local minima in energy. Based on a method of comparing bond angles between metal and oxygen atoms, the identified polyhedra were matched to the polyhedral motifs present in the related crystalline systems, such as, InGaZnO4, In2O3, Ga2O3, and ZnO. Consequently, we find, the a‐IGZO primarily consists of the following polyhedra: a tetrahedron from space group 199 and an octahedron from space group 206 of In2O3; a tetrahedron from space group 12 and an octahedron from space group 167 of Ga2O3; a tetrahedron from space group 186 of ZnO; zinc and gallium trigonal bipyramids from c‐IGZO; and one zinc fourfold, one zinc fivefold, and one indium fivefold coordination polyhedra that occur only in the amorphous phase. Thus, we were able to reduce the description of structure from 360 to 10 groups of polyhedra.

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Heat capacity of ZnO with cubic structure at high temperatures

Cited by 37 publications

References 37 publications

Structure-dependent mechanical properties of ultrathin zinc oxide nanowires

Structure-dependent mechanical properties of ultrathin zinc oxide nanowires

Accurate Evaluation of the Specific Heat Capacity of Solids and its Application to MgO and ZnO Crystals

Recurring polyhedral motifs in the amorphous indium gallium zinc oxide network

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