Random Solid Solution Research Articles

Effect of local chemical order on monovacancy diffusion in CoNiCrFe high-entropy alloy

High-entropy alloys (HEAs) are promising materials for nuclear applications. Understanding the influence of local chemical order (LCO) on defect diffusion and evolution in these alloys is crucial for enhancing their resistance to radiation damage. In this study, we used molecular dynamics simulation to investigate the effect of LCO on monovacancy diffusion in CoNiCrFe HEA. Alongside the Warren-Cowley parameter, which quantifies the degree of local elemental ordering, we propose a new parameter to characterize the spatial scale of LCOs. Based on their degree, LCO structures have been classified as either chemical medium-range order (CMRO) or chemical short-range order (CSRO). Our study reveals a non-monotonic variation in vacancy diffusion coefficients, transitioning from random solid solution to CSRO and then to CMRO structures. Moreover, we observe a preference for vacancy diffusion in low-energy Fe, Co-rich regions, with their spatial distribution and spatial connectivity significantly influencing the vacancy diffusion. Due to the spatial scale of the inhomogeneity introduced by LCO, both global average diffusion parameters and single migration barriers cannot fully reflect the actual diffusion dynamics. Therefore, our study emphasizes the importance of understanding the preferred diffusion pathways and the associated energy landscapes to fully assess the defect diffusion dynamics in HEAs. This deeper investigation into localized diffusion behaviors influenced by LCO is crucial for evaluating and enhancing the radiation damage tolerance of HEAs.

A comprehensive investigation of alloying elements on site preferences, elastic properties and electronic structure of Mg17Al12 by first-principles calculations

The effect of elemental doping on the site preference, elastic properties and electronic structure of Mg17Al12 has been systematically investigated by first-principles calculations. And twenty-seven elements (Li, Na, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, Sr, Y, Zr, Ag, Cd, In, Sn, Sb, Pb, Bi and La) are considered in this study. The calculations of substitution formation energies indicate that the alkali metal (Li), alkaline earth (Ca, Sr) and rare earth (Sc, Y, La) group elements and Ti, Zr favor to occupy Mg sites, and transition group (Fe, Co, Ni, Cu, Ag, Zn, Cd) elements and Ga, Ge, Sn, Sb prefer to occupy Al site, while Na, K, V, Cr, Mn, In, Pb and Bi are unstable in Mg17Al12 phase. Meanwhile, the results of phonon dispersion curves for the preferentially doped systems show that all doped structures are dynamically stable except for Sr, La and Sn doped systems. The elastic constants indicate that all preferential doping models are mechanically stable, and solute atoms with high bulk modulus lead to an increase in the bulk modulus of Mg17Al12 phase. Simultaneously, the calculated shear modulus/bulk modulus ratio (G/B), Poisson's ratio (v) and Cauchy's pressure (C‾12‐C‾44) indicate that the ductility of doped systems is better than Mg17Al12 alloy. All structures are elastic anisotropic, while the doping of Fe, Co and Ni reduces the degree of anisotropy of Mg17Al12 phase. Furthermore, the electronic structures show a strong hybridization between the p-orbitals of Mg and Al and the d-orbitals of alkaline earth, rare earth and Zr elements, resulting in higher structural stability. Finally, the adsorption behavior of O atom on Mg17Al12(110) surface and the structural stability, lattice constants, and elastic modulus of Mg34Al24-xZnx random solid solution alloys are investigated.

Microstructural characterisation and compound formation in rapidly solidified SiGe alloy

Severe Ge segregation to grain boundaries was observed in a Si–14.2 at% Ge thermoelectric alloy rapidly solidified using a drop-tube facility, manifesting itself as a series of regions with uniform stoichiometric compositions. The step change in composition at the interface between adjacent regions was ascribed to the formation of different SiGe pseudocompounds and contradicted the accepted thermodynamic description of the SiGe system as a continuous random solid solution. Rapid solidification increased, rather than decreased, the inhomogeneity degree of the solid product, and the Ge content of the most Ge-rich regions was positively correlated with the cooling rate, which suggested the absence of solute trapping. The transmission electron microscopy/selected area electron diffraction analysis of the most Ge-rich regions revealed superlattice spots indicative of chemical ordering. However, simple chemical ordering within a single diamond cubic unit cell could not explain the fact that most stoichiometries had compositions that were multiples of 5 at% Ge, which indicated the presence of superstructural ordering.

Trade-off between local chemical order and lattice distortion in affecting dislocation motion in NbTiZr multi-principal element alloys

Local chemical order (LCO) is energetically favorable in multi-principal element alloys (MPEAs) due to the chemical affinity difference among constituent species. Here we show that the increase of LCO is often accompanied by a decrease of lattice distortion in body-centered-cubic (BCC) MPEAs. This leads to a trade-off between LCO and lattice distortion in their effects on retarding the glide of edge and screw dislocations. With a random solid solution without LCO as a reference, the emergence of LCO at the expense of lattice distortion could weaken the local trapping force for dislocation glide and promote dislocation mobility. However, when the LCO becomes sufficiently large and robust, it acts to hinder dislocation glide. We found that the mobility of edge dislocation is more affected by local lattice distortion, while the kink-pair based screw dislocation motion is more governed by LCO. We further quantitatively evaluate the contribution of LCO and lattice distortion to the overall critical shear stress for dislocation glide using analytical models. For the present equiatomic NbTiZr MPEAs, the critical shear stress is dominated by lattice distortion when the LCO is still limited to chemical short-range order (CSRO). However, LCO could even surpass lattice distortion to become a major contributor to the critical shear stress once it grows to a sufficiently large size. Our work indicates that increasing the degree and extent of LCO may provide an effective means to regulate dislocation motion, shedding light on how to use LCOs to improve the strength of BCC MPEAs.

Ultrabroad distribution of multiple anelasticities in O-doped refractory multiprincipal element alloys

The Snoek anelastic internal friction (IF) peak due to stress-induced dipole ordering associated with interstitial atoms was well observed in IF curves of single-principal element alloys (SPEAs) as early as in the 1950s, however, its behavior remains elusive in multi-principal element alloys (MPEAs) to date. Here the temperature-dependent IF spectra of NbTiV0.5Zr refractory MPEAs with varying O contents were presented, and the analysis of these data indicates that for O-doped NbTiV0.5Zr MPEAs, the O addition triggers two anelastic IF peaks (the PO1 and PO2), corresponding to the O-Snoek-type relaxation in random solid solution (RSS) and local chemical ordering (LCO) structures, respectively. The half-peak width of the PO1 is 2–3 times broader than that for SPEAs, associated with the wide O migration energy barrier distribution in MPEAs. These phenomena show a striking contrast to the single and narrow Snoek-type peak observed for SPEAs. Our analysis further reveals an approximate linear correlation between the half-peak width of the Snoek-type peak and the mixing entropy. The introduction of O also shifts grain boundary relaxation peaks (PG) towards higher temperatures. Interestingly, high-temperature anomalous modulus changes were observed for the first time in TiV-based lightweight refractory MPEAs, which is suggested to be originated from the order reduction of the body-centered cubic (bcc) structure at elevated temperatures. Moreover, the 1 at.%O doped NbTiV0.5Zr MPEA with a favorable balance between the peak heights of the PO2 and PG, exhibits outstanding specific yield stress (SYS) among refractory MPEAs while maintaining an elongation as high as 20 %. This work provides not only a bridge between the anelastic behavior of SPEAs and MPEAs for upcoming studies and theories concerning bcc MPEAs with interstitial atoms, but contributes to the holistic design of bcc MPEAs with high strength and excellent ductility.

Temperature and composition insensitivity of thermoelectric properties of high-entropy half-heusler compounds

Composition modification by doping and solid solution is a well-studied strategy in thermoelectric (TE) materials to optimize their properties. Recently, the concept of entropy stabilization has offered the possibility of forming random solid solutions that have properties that go beyond the rule of mixture. In this study, we prepared a series of high-entropy half-Heusler solid solutions (HEHHs) with varying valence electron counts (VEC), (Ti0.33Zr0.33Hf0.33)1-x(V0.33Nb0.33Ta0.33)xCoSb (x = 0.5 to 0.75). Compared to their medium- and low-entropy counterparts, the TE properties of HEHHs are less sensitive to temperature and composition variation (charge carrier concentration efficiency of ∼10 %). An ultra-low lattice thermal conductivity for half-Heusler of 1.19 W·m−1·K−1 was achieved.

Does the Larkin length exist?

The yield stress of random solid solutions is a classic theme in physical metallurgy that currently attracts a renewed interest in connection to high entropy alloys. Here, we revisit this subject using a minimal dislocation dynamics model, where a dislocation is represented as an elastic line with a constant line tension embedded in the stochastic stress field of the solutes. Our exploration of size effects reveals that the so-called Larkin length (Lc ) is not a length scale over which a dislocation can be geometrically decomposed. Instead, Lc is a crossover length scale marking a transition in dislocation behavior identifiable in at least three properties: (1) below Lc , the dislocation is close to straight, aligned in a single energy valley, while above Lc , it roughens and traverses several valleys; (2) the yield stress exhibits pronounced size-dependence below Lc but becomes size-independent above Lc ; (3) the power-spectral density of the dislocation shape changes scaling at a critical wavelength directly proportional to Lc . We show that for white and correlated stress noises, Lc and the thermodynamic limit of the yield stress can be predicted using Larkin’s model, where the noise dependence in the glide direction is neglected. Moreover, we show that our analysis is relevant beyond the minimal line tension model by comparison with atomic-scale simulations. Finally, our work suggests a practical approach for predicting yield stresses in atomistic models of random solid solutions, which only involves small-scale atomistic simulations below Lc .

Screw dislocation core interaction with C or Nb in [formula omitted]-TiAl: A multiscale study

The solute strengthening caused by the interaction between dislocations and solutes in random solid solution alloys has already been investigated widely provided that the solutes outside the dislocation core interact through nominally elastic interactions. However, the topological variation of dislocation core due to the solute segregation can influence the strengthening of system. We investigate the dislocation core reconstruction with solute C and Nb and their effects on dislocation glide in γ-TiAl by multiscale QM/MM scheme due to the long-range elastic field of a dislocation. The solutes doping in dislocation core region can influence the core energy and eventually cause a violation of Frank’s rule. The contribution analysis of lattice distortion and chemical effect between dislocations and solutes is further investigated. The energy barriers of constriction and transition state in pure γ-TiAl and under solutes environment in the process of external stress reveal electronically the effects of alloying elements and heterogeneous mechanisms on cross-slip process. The carbon diffusion along and across dislocation core by the CI-NEB method are also investigated.

Plastic deformation mechanisms in BCC single crystals and equiatomic alloys: Insights from nanoindentation

Deformation plasticity mechanisms in alloys and compounds may reveal the material's capacity towards optimal mechanical properties. We conducted a series of molecular dynamics (MD) simulations to investigate plasticity mechanisms due to nanoindentation in pure tungsten, molybdenum, and vanadium body-centered cubic single crystals, as well as the body-centered cubic, equiatomic, random solid solutions (RSS) of tungsten–molybdenum and tungsten–vanadium alloys. Our analysis focuses on a thorough, side-by-side comparison of dynamic deformation processes, defect nucleation, and evolution, along with corresponding stress–strain curves. We also checked the surface morphology of indented samples through atomic shear strain mapping. As expected, the presence of Mo and V atoms in W matrices introduces lattice strain and distortion, increasing material resistance to deformation and slowing down dislocation mobility of dislocation loops with a Burgers vector of 1/2 (111). Our side-by-side comparison displays a remarkable suppression of the plastic zone size in equiatomic W–V RSS, but not in equiatomic W–Mo RSS alloys, displaying a clear prediction for optimal hardening response of equiatomic W–V RSS alloys. If the small-depth nanoindentation plastic response is indicative of overall mechanical performance, it is possible to conceive a novel MD-based pathway towards material design for mechanical applications in complex, multi-component alloys.

Effects of Segregation on the Catalytic Properties of AgAuCuPdPt High-Entropy Alloy for CO Reduction Reaction.

Multicomponent alloys are promising catalysts for diverse chemical conversions, owing to the ability to tune their vast compositional space to maximize catalytic activity and product selectivity. However, elemental segregation, whereby the surface or grain boundaries of the material are enriched in a few elements, is a physically observed phenomenon in such alloys. Such segregation alters not only the composition but also the kinds of catalytically active sites present at the surface. Thus, elemental segregation, which can be achieved via various processing techniques, can be used as an additional knob in searching for alloy compositions that are both active and selective for a target chemical conversion. We demonstrate this using molecular simulations, machine learning, and Bayesian optimization to search for both random solid solution and "segregated" AgAuCuPdPt alloy compositions that are potentially active and selective for CO reduction reaction (CORR). Finally, we validate our findings by computing the reaction-free energy landscape for the CORR on the optimal alloy compositions via density functional theory calculations.

Thermodynamic Properties as a Function of Temperature of AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW Refractory High-Entropy Alloys from First-Principles Calculations

Refractory high-entropy alloys (RHEAs) are strong candidates for use in high-temperature engineering applications. As such, the thermodynamic properties as a function of temperature for a variety of RHEA systems need to be studied. In the present work, thermodynamic quantities such as entropy, enthalpy, heat capacity at constant volume, and linear thermal expansion are calculated for three quaternary and three quinary single-phase, BCC RHEAs: AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW. First-principle calculations based on density functional theory are used for the calculations, and special quasirandom structures (SQSs) are used to represent the random solid solution nature of the RHEAs. A code for the finite temperature thermodynamic properties using the Debye-Grüneisen model is written and employed. For the first time, the finite temperature thermodynamic properties of all 24 atomic configuration permutations of a quaternary RHEA are calculated. At most, 1.7% difference is found between the resulting properties as a function of atomic configuration, indicating that the atomic configuration of the SQS has little effect on the calculated thermodynamic properties. The behavior of thermodynamic properties among the RHEAs studied is discussed based on valence electron concentration and atomic size. Among the quaternary RHEAs studied, namely AlMoNbV, NbTaTiZr, and NbTaTiV, it is found that the presence of Zr contributes to higher entropy. Additionally, at lower temperatures, Zr contributes to higher heat capacity and thermal expansion compared to the alloys without Zr, possibly due to its valence electron concentration. At higher temperatures, Al contributes to higher heat capacity and thermal expansion, possibly due its ductility. Among the quinary systems, the presence of Mo, W, and/or V causes the RHEA to have a lower thermal expansion than the other systems studied. Finally, when comparing the systems with the NbTaTi core, the addition of Al increases thermal expansion, while the removal of Zr lowers the thermal expansion.

Impact of local chemical ordering on deformation mechanisms in single-crystalline CuNiCoFe high-entropy alloys: a molecular dynamics study

High-entropy alloys (HEAs), composed of multiple constituent elements with concentrations ranging from 5% to 35%, have been considered ideal solid solution of multi-principal elements. However, recent experimental and computational studies have demonstrated that complex enthalpic interactions among constituents lead to a wide variety of local chemical ordering (LCO) at lower temperatures. HEAs containing Cu typically decompose by forming of Cu-rich phases during annealing, thus affecting mechanical properties. In this study, CuNiCoFe HEA was chosen as a model with a tendency for Cu segregation at low temperatures. The formation of LCO and its impact on the deformation behaviors in the single-crystalline CuNiCoFe HEA were studied via molecular dynamics simulations. Our results demonstrate that CuNiCoFe HEA decomposes by Cu clustering, in agreement with prior experimental and computational studies, owing to insufficient configuration entropy to compete against the mixing enthalpy at lower temperatures. A softening in ultimate stress in the LCO models was observed compared to the random solid solution models. The softening is due to the lower unstable stacking fault energy, which determines the nucleation event of dislocations, thereby rationalizing the dislocation nucleation in the Cu-rich regions and the softening of the overall ultimate strength in the LCO models. Additionally, the inhomogeneous FCC–BCC transformation is closely associated with concentration inhomogeneity. CuNiCoFe HEA with LCO can be regarded as composites, consisting of clusters with different properties. Consequently, concentration inhomogeneity induced by LCO profoundly impacts the mechanical properties and deformation behaviors of the HEA. This study provides insights into the effect of LCO on the mechanical properties of CuNiCoFe HEAs, which is crucial for developing HEAs with tailored properties for specific applications.

Introducing a new heterogeneous nanocomposite thin film with superior mechanical properties and thermal stability

High entropy alloy (HEA) films offer excellent mechanical properties due to their random solid solution structure. However, their large grain boundary volume fraction can cause thermal instability, resulting in phase decomposition that affects their high-temperature performance. Nevertheless, it remains an interesting question whether phase decomposition can be used as a processing tool to create new HEA materials. In this study, AlCrFeCoNiCu0.5 HEA thin films were fabricated and annealed at 500 °C for up to 72 h. The 72-hour annealed thin film exhibited a 30 % increase in mechanical properties, exceeding most other HEA thin films. Characterization using X-ray and electron microscopy revealed a decomposition-induced phase transformation, which produced four new phases, including Cu-rich FCC phase, Cr-rich BCC phase, and ordered B2 phase of AlNi and FeCo. The enhanced mechanical properties were due to back stress strengthening and BCC + B2 phase strengthening. The 72-hour annealed thin film also showed excellent thermal stability through a new round of annealing, exhibiting a low variation in microstructure and chemical composition after being annealed at 500 °C for 100 h.

Chemical inhomogeneity–induced profuse nanotwinning and phase transformation in AuCu nanowires

Nanosized metals usually exhibit ultrahigh strength but suffer from low homogeneous plasticity. The origin of a strength–ductility trade-off has been well studied for pure metals, but not for random solid solution (RSS) alloys. How RSS alloys accommodate plasticity and whether they can achieve synergy between high strength and superplasticity has remained unresolved. Here, we show that face-centered cubic (FCC) RSS AuCu alloy nanowires (NWs) exhibit superplasticity of ~260% and ultrahigh strength of ~6 GPa, overcoming the trade-off between strength and ductility. These excellent properties originate from profuse hexagonal close-packed (HCP) phase generation (2H and 4H phases), recurrence of reversible FCC-HCP phase transition, and zigzag-like nanotwin generation, which has rarely been reported before. Such a mechanism stems from the inherent chemical inhomogeneity, which leads to widely distributed and overlapping energy barriers for the concurrent activation of multiple plasticity mechanisms. This naturally implies a similar deformation behavior for other highly concentrated solid-solution alloys with multiple principal elements, such as high/medium-entropy alloys. Our findings shed light on the effect of chemical inhomogeneity on the plastic deformation mechanism of solid-solution alloys.

Chemical short-range order dependence of micromechanical behavior in CoCrNi medium-entropy alloy studied by atomic simulations

Chemical short-range order (CSRO) is a typical microstructural characteristic commonly found in multi-principal element alloys (MPEAs). For MPEAs with the face-centered cubic (FCC) structure, the presence of CSRO has been verified and characterized meticulously by using electron microscope. However, it is still challenging to reveal the effect of CSRO structure on the deformation microstructure and micromechanical behavior of those alloys. By applying atomic scale simulations, this study explores the micromechanical behavior of an equiatomic CoCrNi medium entropy alloy with random solid solution and three different degrees of CSRO under plane strain compression, respectively. The results show that CSRO can effectively promote planar slip of dislocations in the FCC matrix and elevate flow stress of the alloy. The planar slip and stacking of partial dislocations then lead to the formation of hexagonal-close-packed (HCP) structure lamellae. CSRO also modulates the morphology of dislocations. When dislocations cut through CSRO, it hinders the movement of dislocations while being destroyed by atomic plastic flow, causing CSRO and atomic clusters at the interface of the matrix to embed each other and generate antiphase boundaries which can significantly enhance the bulk yield strength. These findings provide fundamental insights into the interaction between CSRO and dislocations in CoCrNi MEA, guiding the design of MPEAs with superior combinations of strength and ductility.

Density functional study of atomic arrangements in CrMnFeCoNi high-entropy alloy and their impact on vacancy formation energy and segregation

Using the density functional theory-coupled Monte Carlo approach, we explored the chemical short-range order (SRO) and element segregation in equimolar CrMnFeCoNi alloy. We found that state-of-the-art approximation of random element distribution is only applicable at > 1100 K close to the melting temperature, while the Cr-Cr repulsion driving the system stabilization and accompanying the formation of cubic Cr sublattice, and mild Ni-Ni attraction are the most prominent pair interactions at lower temperatures. Chemical potential and vacancy formation energy calculations indicate that Cr is most sensitive to the local chemical environment, making Cr atoms most stabilized when the preferred SRO is introduced. While the vacancy formation is predicted equally probable among five constituting elements in the random solid solution, Cr and Ni atoms show the lowest vacancy formation energies in the structure with SRO. Furthermore, distinct element segregation was predicted in the vicinity of planar defects, including symmetric tilt grain boundary and stacking fault, which we correlated to the site- and chemistry-dependent atomic volume and bond lengths. It suggests that the local mechanical strain and bond energy induce the SRO development and element segregation: Namely, the system takes advantage of segregation of Ni atoms having large atomic volume or Cr-Cr pairs having elongated bond lengths to fill in the excess volume at defects that relaxes the mechanical strain field and optimizes bond energy distribution. The correlation between the SRO and properties of CrMnFeCoNi alloy needs further investigations, which is expected to greatly help understand and control the properties of high-entropy alloys.

Exceptional enhancement of mechanical properties in high-entropy alloys via thermodynamically guided local chemical ordering

Understanding the local chemical ordering propensity in random solid solutions, and tailoring its strength, can guide the design and discovery of complex, paradigm-shifting multicomponent alloys. First, we present a simple thermodynamic framework, based solely on binary enthalpies of mixing, to select optimal alloying elements to control the nature and extent of chemical ordering in high-entropy alloys (HEAs). Next, we couple high-resolution electron microscopy, atom probe tomography, hybrid Monte-Carlo, special quasirandom structures, and density functional theory calculations to demonstrate how controlled additions of Al and Ti and subsequent annealing drive chemical ordering in nearly random equiatomic face-centered cubic CoFeNi solid solution. We establish that short-range ordered domains, the precursors of long-range ordered precipitates, inform mechanical properties. Specifically, a progressively increasing local order boosts the tensile yield strengths of the parent CoFeNi alloy by a factor of four while also substantially improving ductility, which breaks the so-called strength-ductility paradox. Finally, we validate the generality of our approach by predicting and demonstrating that controlled additions of Al, which has large negative enthalpies of mixing with the constituent elements of another nearly random body-centered cubic refractory NbTaTi HEA, also introduces chemical ordering and enhances mechanical properties.

Determination of short-range order in TiVNbHf(Al)

The presence of short-range chemical order can be a key factor in determining the mechanical behavior of metals, but directly and unambiguously determining its distribution in complex concentrated alloy systems can be challenging. Here, we directly identify and quantify chemical order in the globally single phase BCC-TiVNbHf(Al) system using aberration corrected scanning transmission electron microscopy (STEM) paired with spatial statistics methods. To overcome the difficulties of short-range order (SRO) quantification with STEM when the components of an alloy exhibit large atomic number differences and near equiatomic ratios, “null hypothesis” tests are used to separate experiment from a random chemical distribution. Experiment is found to deviate from both the case of an ideal random solid solution and a fully ordered structure with statistical significance. We also identify local chemical order in TiVNbHf and confirm and quantify the enhancement of SRO with the addition of Al. These results provide insight into local chemical order in the promising TiVNbHf(Al) refractory alloys while highlighting the utility of spatial statistics in characterizing nanoscale SRO in compositionally complex systems.

Unconventional dislocation starvation behavior of medium-entropy alloy single crystal pillars containing pre-existing dislocations

The excellent dislocation storage ability of bulk multi-principal element alloys (MPEAs) has been widely reported. To date, however, the underlying mechanisms of dislocation escape behavior in small-size face-centered cubic (FCC) MPEAs have rarely been studied. Here, we quantitatively control the initial dislocation densities (∼1015 m–2 and ∼1016 m–2) by large-scale molecular dynamics (MD) simulations and perform uniaxial compression simulations to compare the dislocation starvation behavior of CrCoNi with pure Cu single crystal pillars (SCPs). The analysis reveals that the CrCoNi SCPs with low initial dislocation density (∼1015 m–2) can continuously accommodate mobile dislocations, and the critical dimension for dislocation starvation is about 30 nm. In particular, the CrCoNi SCPs with chemical short-range ordering (SRO) exhibit better dislocation storage and multiplication abilities than the random solid solution (RSS) samples even when the initial dislocation density is low. However, the presence of a large number of pre-existing dislocation locks governs the strong dislocation multiplication ability of the small-size RSS CrCoNi SCPs, in obvious contrast to the deformation of all pure Cu SCPs which is completely dominated by intermittent mobile dislocation starvation. Most importantly, we reveal the fundamental physics for the good dislocation storage of CrCoNi SCPs at small sizes from the perspective of chemical heterogeneity. The new phenomena reported in this work provide a unique atomic-scale perspective for understanding the microscopic physical origin of the mechanical behavior of MPEAs and the discovery of extremely slow dislocation escape behavior in small-scaled pillars, providing a reliable basis for the development of the dislocation starvation model.

Influence of vacancy on the elastic, thermodynamic and electronic properties of LaMgNi4 alloys from first-principles calculations

In this work, the structural stability, mechanical, electronic, and thermodynamic characteristics of LaMgNi4 alloys with different vacancies are discussed in detail. The calculated results of formation enthalpy (ΔH) of LaMgNi4 alloys with Mg-Va, Ni-Va2, La-Va1 and La-Va2 vacancies are −0.294eV/atom, −0.273eV/atom, −0.241eV/atom and −0.241eV/atom, respectively, and the results of phonon dispersion curves show that these vacancy models do not exhibit imaginary frequency in any high symmetry direction, which indicates that these models have stable structure. In addition, different vacancies have different effects on the mechanical properties of LaMgNi4 alloys. For example, the existence of Mg-Va, La-Va1, and La-Va2 vacancies enhances the mechanical properties of LaMgNi4 alloys, while the existence of Ni-Va2 vacancy weakens its mechanical properties. From the perspective of electronic structure, the change of mechanical properties of LaMgNi4 alloys is probably caused by the change of electronic state density at the Fermi level due to the existence of different vacancies. The thermodynamic properties such as the specific heat (Cv) and Debye temperature (ΘD) of the LaMgNi4 alloys with different vacancies are calculated by phonon calculations for wide temperature range from 0 K to 1000 K, and further discussed in detail. Finally, the adsorption of O atom on LaMgNi4 (110) surface and the elastic constants and the elastic modulus of random solid solution alloys of La4Mg4Ni14Cu2 are also investigated.