Elastic Constants of Single-Crystal Aluminum Antimonide

Thorough characterization of the thermo-mechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and is one of the main obstacles for the development of effective accelerated materials design strategies. The rapid screening of new potential materials requires highly integrated, sophisticated and robust computational approaches. We tackled the challenge by developing an automated, integrated workflow with robust error-correction within the AFLOW framework which combines the newly developed "Automatic Elasticity Library" with the previously implemented GIBBS method. The first extracts the mechanical properties from automatic self-consistent stress-strain calculations, while the latter employs those mechanical properties to evaluate the thermodynamics within the Debye model. This new thermo-elastic workflow is benchmarked against a set of 74 experimentally characterized systems to pinpoint a robust computational methodology for the evaluation of bulk and shear moduli, Poisson ratios, Debye temperatures, Grüneisen parameters, and thermal conductivities of a wide variety of materials. The effect of different choices of equations of state and exchange-correlation functionals is examined and the optimum combination of properties for the Leibfried-Schlömann prediction of thermal conductivity is identified, leading to improved agreement with experimental results than the GIBBS-only approach. The framework has been applied to the AFLOW.org data repositories to compute the thermo-elastic properties of over 3500 unique materials. The results are now available online by using an expanded version of the REST-API described in the appendix.

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“…[63,64,73,74] 49.4 49.2 46.5 47.8 46.9 47.8 31.9 [63, 73, 74] 29.7 27.4 28.5 29.6 0.268 [63, 73, 74] 0.258 0.25…”

mentioning

confidence: 99%

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Toher

Oses

Plata

et al. 2017

Phys. Rev. Materials

114

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“…The derivative with the pressure of the dynamic effective charges and the dielectric constants for zinc-blende AlSb and AlAs (in GPa −1 ). dZ * /dp dε ∞ /dp dε 0 /dp Table 6 and compared with the experimental [24,25] and theoretical [30][31][32][33][34][35][36] ones. The elastic constants are in good agreement with the experimental and theoretical ones within a relative accuracy less than 4% for AlSb and less than 5% for AlAs.…”

Section: At Equilibrium (Null Pressure)mentioning

confidence: 99%

“…For cubic systems, the bulk modulus B can be expressed as a linear combination of the two elastic constants C 11 and C 12 : [11,20,21,24,25] and theoretical [29][30][31][32][33][34][35][36] values for comparison. [32], 119.1 [33] 55 [32] 57 [32] 79.2 [33], 75.2 [36] is nonlinear ( Figure 6) and a quadratic fit gives a bowing parameter equal to −13.69 GPa.…”

Section: At Equilibrium (Null Pressure)mentioning

confidence: 99%

“…Nevertheless, some experimental results are available and concern mainly the one-mode behavior of phonon frequencies studied by Raman scattering on the ternary alloy AlAs x Sb 1−x [6][7][8] and many other properties such as structural, elastic, dielectric and phonons properties on the binary AlSb and AlAs [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25]. Only a few ab initio calculations have been carried out on the ternary alloy for comparisons or predictive evaluations [26], whereas many calculations are done for AlAs and AlSb [27][28][29][30][31][32][33][34][35][36].…”

Section: Introductionmentioning

confidence: 99%

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Ab initiocalculation of the elastic properties and the lattice dynamics of the AlAs_xSb_1−xalloy under pressure

Daoud

Bouamama

Djémia

et al. 2011

High Pressure Research

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The lattice dynamics and the elastic properties of the ternary AlAs x Sb 1−x alloy have been studied using the density-functional perturbation theory within the local density approximation and employing the virtualcrystal approximation. We study the variation of the optical phonon frequencies (ω TO and ω LO ), the high-frequency (ε ∞ ) and static (ε 0 ) dielectric coefficients, the dynamic effective charge (Z * ) and the elastic constants (C 11 , C 12 , C 44 ) as a function of the composition (x) and the pressure. We have also predicted the behavior of the optical and acoustical phonons with composition x at the X and L high symmetry points under pressure and determined the Grüneisen parameter. We have found that no mechanical instabilities are associated with the structural transition at high pressures for all compositions.

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“…The vertical lattice constant of InAlSb was measured to be 6.353 Å, which was smaller than the unstrained lattice constant of In0.82Al0.18Sb (6.417 Å). Assuming the composition of InAlSb layer is In0.82Al0.18Sb and this layer was totally tensile strained on InSb at the parallel direction, the compressive vertical lattice constant of In0.82Al0.18Sb was calculated to be 6.351 Å [194,195]. The strain in the entire heteroepitaxial structure was investigated further using x-ray RSM.…”

Section: Methodsmentioning

confidence: 99%

Highly lattice-mismatched epitaxy for III-V/Si integration

Jia¹

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Indium antimonide (InSb) is a competitive semiconductor for the applications in high electron mobility transistor and mid-infrared photodetector. Integration of InSb on GaAs and Si substrates is promising for higher performance of the devices and lower cost of fabrication, and becomes an important component of opto-electronic integrated circuits. Therefore, much effort has been made to investigate the novel heteroepitaxial approaches to overcome the high lattice mismatch (14.6% for InSb/GaAs and 19.3% for InSb/Si) and different crystal structures between InSb and Si.The thesis focuses on the integration of InSb with Si using solid-state molecular beam epitaxy (MBE) system. First, interfacial misfit (IMF) array was intentionally formed at the InSb/GaAs interface to accommodate the lattice mismatch via surface anion exchange. The relationship between the growth temperature and the formation of IMF was investigated. Transmission electron microscope (TEM) images of the sample grown at 310 °C demonstrated an IMF array consisting of 90° misfit dislocations distributed uniformly along the interface and their separation (3.2 nm) agreed well with the calculated result. Growth temperature above 310 °C suppressed the surface anion exchange to impede the formation of IMF array. Below 310 °C, island coalescences resulted in the formation of threading dislocations.Further optimization of growth process has been focused on two areas: 1) pre-growth Sb reconstructions; and 2) in situ thermal annealing. Sb atoms have three kinds of reconstruction on GaAs surface and III-Sb (GaSb and InSb) layers grew on GaAs with different pre-growth Sb reconstructions. Our simulation demonstrated that the x-ray reciprocal space map (RSM) can be employed to characterize the distribution of misfit Summary viii dislocations in the IMF array. The results of RSM showed pre-growth (2×8) Sb reconstruction promoted the formation of 90° misfit dislocations in an IMF array. The highest carrier mobility of III-Sb layers was achieved in the III-Sb layers grown on GaAs with pre-growth (2×8) Sb reconstruction. The optimized anneal process was 5 minutes at 590 °C for GaSb and 15 minutes at 420 °C for InSb, respectively. Compared with asgrown III-Sb layers, the lower density of threading dislocations, flatter surface and higher carrier mobility were observed in the annealed samples. We confirmed that the annealing also improved the photoresponsivity of GaSb and InSb photoconductors grown on GaAs.To realize the integration of InSb on Si, GaAs buffer was grown on Ge-on-Si substrates with 6° offcut followed by InSb grown on GaAs via IMF array. An InSb p-i-n photodetector was developed based on this structure. An electron barrier layer was inserted into the conventional architecture of p-i-n photodetector to suppress the dark current. The electrical and optical properties of the photodetector were investigated. The photodetector owned a cutoff wavelength of about 5.3 μm at 80 K and the cutoff wavelength was found to increase with increasing temperature. The 80 K det...

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Elastic Constants of Single-Crystal Aluminum Antimonide

Cited by 55 publications

References 6 publications

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Ab initiocalculation of the elastic properties and the lattice dynamics of the AlAs_xSb_1−xalloy under pressure

Highly lattice-mismatched epitaxy for III-V/Si integration

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Elastic Constants of Single-Crystal Aluminum Antimonide

Cited by 55 publications

References 6 publications

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Ab initiocalculation of the elastic properties and the lattice dynamics of the AlAsxSb1−xalloy under pressure

Highly lattice-mismatched epitaxy for III-V/Si integration

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Product

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Ab initiocalculation of the elastic properties and the lattice dynamics of the AlAs_xSb_1−xalloy under pressure