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Register a new userSemiconducting SiGeSn High-Entropy Alloy: A Density Functional Theory Study
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High-entropy alloys (HEAs), which have been intensely studied due to their excellent mechanical properties, generally refer to alloys with multiple equimolar or nearly equimolar elements. According to this definition, Si-Ge-Sn alloys with equal or comparable concentrations of the three Group IV elements belong to the category of HEAs. As a result, the equimolar elements of Si-Ge-Sn alloys likely cause their atomic structures to exhibit the same core effects of metallic HEAs such as lattice distortion. Here we apply density functional theory (DFT) calculations to show that the SiGeSn HEA indeed exhibits a large local distortion effect. Unlike metallic HEAs, our Monte Carlo and DFT calculations show that the SiGeSn HEA exhibits no chemical short-range order due to the similar electronegativity of the constituent elements, thereby increasing the configurational entropy of the SiGeSn HEA. Hybrid density functional calculations show that the SiGeSn HEA remains semiconducting with a band gap of 0.38 eV, promising for economical and compatible mid-infrared optoelectronics applications. We then study the energetics of neutral single Si, Ge, and Sn vacancies and (expectedly) find wide distributions of vacancy formation energies, similar to those found in metallic HEAs. However, we also find anomalously small lower bounds (e.g., 0.04 eV for a Si vacancy) in the energy distributions, which arise from the bond reformation near the vacancy. Such small vacancy formation energies and their associated bond reformations retain the semiconducting behavior of the SiGeSn HEA, which may be a signature feature of a semiconducting HEA that differentiates from metallic HEAs.
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These lecture notes contain a brief practical introduction to doing density functional theory calculations for crystals using the open source Quantum Espresso software. The level is aimed at graduate students who are studying condensed matter or solid state physics, either theoretical or experimental.
This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton zero-point energy using three popular exchange-correlation functionals: the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation, and the semi-local Becke-Lee-Yang-Parr (BLYP) functional. We focus on the solid molecular P$6_3$/m, C2/c, Cmca-12, and Cmca structures in the pressure range from $100<P<500$ GPa over which phases I, II and III are observed experimentally. At the static level of theory, in which proton zero-point energy is ignored, the LDA, PBE and BLYP functionals give very different structural transition and metallization pressures, with the BLYP phase diagram in better agreement with experiment. Nevertheless, all three functionals provide qualitatively the same information about the band gaps of the four structures and the phase transitions between them. Going beyond the static level, we find that the frequencies of the vibron modes observed above 3000 cm$^{-1}$ depend strongly on the choice of exchange-correlation functional, although the low-frequency part of the phonon spectrum is little affected. The largest and smallest values of the proton zero-point energy, obtained using the BLYP and LDA functionals, respectively, differ by more than 10 meV/proton. Including the proton zero-point energy calculated from the phonon spectrum within the harmonic approximation improves the agreement of the BLYP and PBE phase diagrams with experiment. Taken as a whole, our results demonstrate the inadequacy of mean-field-like density functional calculations of solid molecular hydrogen in phases I, II and III and emphasize the need for more sophisticated methods.
High-entropy alloys (HEAs) are solid solutions of multiple elements with equal atomic ratios which present an innovative pathway for de novo alloy engineering. While there exist extensive studies to ascertain the important structural aspects governing their mechanical behaviors, elucidating the underlying deformation mechanisms still remains a challenge. Using atomistic simulations, we probe the particle rearrangements in a yielding, model HEA system to understand the structural origin of its plasticity. We find the plastic deformation is initiated by irreversible topological fluctuations which tend to spatially localize in regions termed as soft spots which consist of particles actively participating in slow vibrational motions, an observation strikingly reminiscent of nonlinear glassy rheology. Due to the varying local elastic moduli resulting from the loss of compositional periodicity, these plastic responses exhibit significant spatial heterogeneity and are found to be inversely correlated with the distribution of local electronegativity. Further mechanical loading promotes the cooperativity among these local plastic events and triggers the formation of dislocation loops. As in strained crystalline solids, different dislocation loops can further merge together and propagate as the main carrier of large-scale plastic deformation. However, the energy barriers located at the spatial regions with higher local electronegativity severely hinders the motion of dislocations. By delineating the transient mechanical response in terms of atomic configuration, our computational findings shed new light on understanding the nature of plasticity of single-phase HEA.
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