Structural, Mechanical, Anisotropic, and Thermal Properties of AlAs in oC12 and hP6 Phases under Pressure

Zhang, Wei; Chai, Changchun; Song, Yanxing; Fan, Qingyang; Yang, Yintang

doi:10.3390/ma11050740

Cited by 13 publications

(7 citation statements)

References 51 publications

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“…The brittle or ductile behavior of Al–Li–X system can be roughly evaluated from the ratio of B / G . Hence, the materials tend to brittle (ductile) if the ratios of B / G is smaller (larger) than 1.75 [ 45 ]. As shown in Figure 3 , all the Al–Li–X systems present brittle behavior with a doping concentration of 0 to 6.25 at.%.…”

Section: Resultsmentioning

confidence: 99%

The Effect of Alloying Elements on the Structural Stability, Mechanical Properties, and Debye Temperature of Al3Li: A First-Principles Study

et al. 2018

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The structural stability, mechanical properties, and Debye temperature of alloying elements X (X = Sc, Ti, Co, Cu, Zn, Zr, Nb, and Mo) doped Al3Li were systematically investigated by first-principles methods. A negative enthalpy of formation ΔHf is predicted for all Al3Li doped species which has consequences for its structural stability. The Sc, Ti, Zr, Nb, and Mo are preferentially occupying the Li sites in Al3Li while the Co, Cu, and Zn prefer to occupy the Al sites. The Al–Li–X systems are mechanically stable at 0 K as elastic constants Cij has satisfied the stability criteria. The values of bulk modulus B for Al–Li–X (X = Sc, Ti, Co, Cu, Zr, Nb, and Mo) alloys (excluding Al–Li–Zn) increase with the increase of doping concentration and are larger than that for pure Al3Li. The Al6LiSc has the highest shear modulus G and Young’s modulus E which indicates that it has stronger shear deformation resistance and stiffness. The predicted universal anisotropy index AU for pure and doped Al3Li is higher than 0, implying the anisotropy of Al–Li–X alloy. The Debye temperature ΘD of Al12Li3Ti is highest among the Al–Li–X system which predicts the existence of strong covalent bonds and thermal conductivity compared to that of other systems.

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Section: Resultsmentioning

confidence: 99%

The Effect of Alloying Elements on the Structural Stability, Mechanical Properties, and Debye Temperature of Al3Li: A First-Principles Study

et al. 2018

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“…Third-generation semiconductor materials have been of great interest in the past decade because of their importance in scientific research and their industrial applications [ 1 , 2 , 3 , 4 , 5 , 6 ]. Group III-V compound semiconductors are among the most widely used third-generation semiconductor materials, represented by GaN, AlN, SiC and diamond.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

et al. 2020

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The structural, mechanical, and electronic properties, as well as stability, elastic anisotropy and effective mass of AlN/GaN/InN in the Pmn21 phase were determined using density functional theory (DFT). The phonon dispersion spectra and elastic constants certify the dynamic and mechanical stability at ambient pressure, and the relative enthalpies were lower than those of most proposed III-nitride polymorphs. The mechanical properties reveal that Pmn21-AlN and Pmn21-GaN possess a high Vickers hardness of 16.3 GPa and 12.8 GPa. Pmn21-AlN, Pmn21-GaN and Pmn21-InN are all direct semiconductor materials within the HSE06 hybrid functional, and their calculated energy band gaps are 5.17 eV, 2.77 eV and 0.47 eV, respectively. The calculated direct energy band gaps and mechanical properties of AlN/GaN/InN in the Pmn21 phase reveal that these three polymorphs may possess great potential for industrial applications in the future.

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“…The 3D surface constructions of the shear modulus G , Young’s modulus E , and Poisson’s ratio for Si- and Ge-diamondyne are shown in Figure 4. If the material is elastic isotropic, the three-dimensional view of its elastic modulus is a sphere [51,52,53]. For the Young’s moduli in Figure 4a,b, the Si- and Ge-diamondyne both exhibit mechanical anisotropy and the Si-diamondyne shows a larger mechanical anisotropy in Young’s modulus than the Ge-diamondyne.…”

Section: Resultsmentioning

confidence: 99%

Electronic, Mechanical and Elastic Anisotropy Properties of X-Diamondyne (X = Si, Ge)

et al. 2019

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The three-dimensional (3D) diamond-like semiconductor materials Si-diamondyne and Ge-diamondyne (also called SiC4 and GeC4) are studied utilizing density functional theory in this work, where the structural, elastic, electronic and mechanical anisotropy properties along with the minimum thermal conductivity are considered. SiC4 and GeC4 are semiconductor materials with direct band gaps and wide band gaps of 5.02 and 5.60 eV, respectively. The Debye temperatures of diamondyne, Si- and Ge-diamondyne are 422, 385 and 242 K, respectively, utilizing the empirical formula of the elastic modulus. Among these, Si-diamondyne has the largest mechanical anisotropy in the shear modulus and Young’s modulus, and Diamond has the smallest mechanical anisotropy in the Young’s modulus and shear modulus. The mechanical anisotropy in the Young’s modulus and shear modulus of Si-diamondyne is more than three times that of diamond as determined by the characterization of the ratio of the maximum value to the minimum value. The minimum thermal conductivity values of Si- and Ge-diamondyne are 0.727 and 0.524 W cm−1 K−1, respectively, and thus, Si- and Ge-diamondyne may be used in the thermoelectric industry.

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Structural, Mechanical, Anisotropic, and Thermal Properties of AlAs in oC12 and hP6 Phases under Pressure

Cited by 13 publications

References 51 publications

The Effect of Alloying Elements on the Structural Stability, Mechanical Properties, and Debye Temperature of Al3Li: A First-Principles Study

The Effect of Alloying Elements on the Structural Stability, Mechanical Properties, and Debye Temperature of Al3Li: A First-Principles Study

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

Electronic, Mechanical and Elastic Anisotropy Properties of X-Diamondyne (X = Si, Ge)

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