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.
A Fe89.15Cr10.75 alloy in a heavily strained (by cold rolling) and strain-relaxed states was studied by means of the conversion electrons Mössbauer spectroscopy (CEMS). Analysis of the spectra in terms of a two-shell model revealed significant differences between the studied samples, in particular, in values of the hyperfine field, a distribution of Cr atoms within the first two neighbor-shells, the latter was expressed in terms of the short-range order parameters, and in the magnetic texture.
In this paper, compressive loading effects on the plasticity of Al-Cu alloy varying the crystal orientation of Al and alloying element (Cu) percentage are investigated using molecular dynamics approach. The alloying percentage of Cu are varied up to 10% in <001>, <110> and <111> crystal loading direction of Al. Our results indicate that the alloy nanopillar has highest first yielding strength and strain along <110> and <001> direction, respectively. Further, the dislocation density and dislocation interaction are studied to explain the compressive stress strain behavior of the alloy nanopillar…
We discuss a model for the on-site matrix elements of the sp3d5s* tight-binding hamiltonian of a strained diamond or zinc-blende crystal or nanostructure. This model features on-site, off-diagonal couplings between the s, p and d orbitals, and is able to reproduce the effects of arbitrary strains on the band energies and effective masses in the full Brillouin zone. It introduces only a few additional parameters and is free from any ambiguities that might arise from the definition of the macroscopic strains as a function of the atomic positions. We apply this model to silicon, germanium and the…
In order to efficiently explore the nearly infinite composition space in multicomponent solid solution alloys, it is important to establish predictive design strategies and use computation-aided methods. In the present work, we demonstrated the density functional theory calculations informed design routes for realizing transformation-induced plasticity (TRIP) and twinning-induced plasticity (TWIP) in Cr-Co-Ni medium entropy alloys (MEAs). We systematically studied the effects of magnetism and chemical composition on the generalized stacking fault energy surface (gamma-surface) and showed that …
Micro-alloying was performed using additions of Co and Fe to monolithic Pd40Ni40P20 bulk metallic glass to study selectively the influence on the plastic behavior in uniaxial compression and three-point bending tests. The corresponding Poisson's ratios were determined by ultrasonic measurements. The microstructure of the individual bulk metallic glasses was characterized by electron microscopy, X-ray diffraction and calorimetry. A plastic strain of 13% was found for the Co addition (1 at.%), whereas the Fe addition (0.6 at.%) led to immediate failure after reaching the elastic limit. Surprisin…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the Local-Density-Approximation of Density-Functional Theory, including a GW correction and relativistic effects. The so-calculated band structure is then used to extract the unknown k.p fitting parameters with a conjugate-gradient optimization procedure. In a similar manner, the results of ab initio calculations for strained materials are used to fit the unknown deformation p…
Component failure due to cold dwell fatigue of titanium and its alloys is a long-standing problem which has significant safety and economic implications to the aviation industry. This can be addressed by understanding the governing mechanisms of time dependent plasticity behaviour of Ti at low temperatures. Here, stress relaxation tests were performed at four different temperatures on three major alloy systems: commercially pure titanium (two alloys with different oxygen content), Ti-6Al-4V (two microstructures with differing beta phase fractions) and Ti-6Al-2Sn-4Zr-xMo (two alloys with differ…
We extend the previous 30-band $k$$\cdot$$p$ model effectively employed for relaxed Ge$_{1-x}$Sn$_{x}$ alloy to the case of strained Ge$_{1-x}$Sn$_{x}$ alloy. The strain-relevant parameters for the 30-band $k$$\cdot$$p$ model are obtained by using linear interpolation between the values of single crystal of Ge and Sn that are from literatures and optimizations. We specially investigate the dependence of band-gap at $L$-valley and $Γ$-valley with different Sn composition under uniaxial and biaxial strain along [100], [110] and [111] directions. The good agreement between our theoretical predict…
The mechanical behaviour of Mg-Al alloys can be largely improved by the formation of an intermetallic Laves phase skeleton, in particular the creep strength. Recent nanomechanical studies revealed plasticity by dislocation glide in the (Mg,Al)$_2$Ca Laves phase, even at room temperature. As strengthening skeleton, this phase remains, however, brittle at low temperature. In this work, we present experimental evidence of slip transfer from the Mg matrix to the (Mg,Al)$_2$Ca skeleton at room temperature and explore associated mechanisms by means of atomistic simulations. We identify two possible …
We study the effect of Stacking Fault Energy (SFE) on the deformation behaviour of copper and copper-aluminium alloys using Molecular Dynamics (MD) simulation. We find that both yield stress and the magnitude of stress drop at yield decrease with increasing Al content. This "anomalous" softening behaviour is explained on the basis of nucleation controlled yielding behaviour. Further, the decrease in stress drop is rationalised in terms of the stored energy available at yielding - we show that this decreases with increasing Al. As a result, the maximum dislocation density is found to decrease w…
High-energy synchrotron x-rays are used to track grain rotations and the micromechanical evolution of a hexagonal Ti-7Al microstructure as it is cyclically loaded below its macroscopic yield stress. The evolution of the grains through 200 cycles reveals a continual change in von Mises stress and orientation across the entire specimen indicating a slow accumulation of plasticity even though the sample was cycled below its macroscopic yield. Grain reorientation is consistent with the development of a tension texture despite the negligible magnitude of (macroscopic) plastic strain. It is observed…
Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in strained ternary semiconductor alloys such as InGaAs. The electronic structure of these compounds has been calculated within the framework of local density approximation and hybrid functional approach for large cubic supercells and special quasi-random structures, which represent two kinds of model structures for random alloys. We find that the predicted bowing effect for the band energy deformation potentials is rather ins…
We have investigated the plastic deformation properties of non-equiatomic single phase Zr-Nb-Ti-Ta-Hf high-entropy alloys from room temperature up to 300 °C. Uniaxial deformation tests at a constant strain rate of 10$^{-4}$ s$^{-1}$ were performed including incremental tests such as stress-relaxations, strain-rate- and temperature changes in order to determine the thermodynamic activation parameters of the deformation process. The microstructure of deformed samples was characterized by transmission electron microscopy. The strength of the investigated Zr-Nb-Ti-Ta-Hf phase is not as high as the…
Digital image correlation (DIC) and crystal plasticity simulation were utilised to study cold dwell behaviour in a coarse grain Ti-6Al alloy at 3 different temperatures up to 230 C. Strains extracted from large volume grains were measured during creep by DIC and were used to calibrate the crystal plasticity model. The values of critical resolved shear stresses (CRSS) of the two main slip systems (basal and prismatic) were determined as a function of temperature. Stress along paths across the boundaries of two grain pairs, (1) a `rogue' grain pair and (2) a `non-rogue' grain pair, were determin…
Phase separation in strained and strain-free samples of Fe84.85Cr15.15 induced by an isothermal annealing at 402 deg C up to 3888 h was studied by means of the Mossbauer spectroscopy. The measured Fe-site spectra were analyzed with two different procedures viz. a hyperfine field distribution and a two-shell superposition methods. Information relevant to the kinetics of the separation process, concentration of Cr in Fe-rich phase, short-range ordering and magnetic texture was obtained based on values of spectral parameters. In particular, the following quantities pertinent to the kinetics were …
The mechanisms of stability or instability in the strained alloy film growth are of intense current interest to both theorists and experimentalists. We consider dislocation-free, coherent, growing alloy films which could exhibit a morphological instability without nucleation. We investigate such strained films by developing a nonequilibrium, continuum model and by performing a linear stability analysis. The couplings of film-substrate misfit strain, compositional stress, deposition rate, and growth temperature determine the stability of film morphology as well as the surface spinodal decomposi…
In this paper, we investigate plasticity in irradiated FeCrAl nanopillars using discrete dislocation dynamics simulations (DDD), with comparisons to transmission electron microscopic (TEM) in situ tensile tests of ion and neutron irradiated commercial FeCrAl alloy C35M. The effects of irradiation-induced defects, such as a/2 111 and a 100 type loops and composition fluctuations representative of phase separation in irradiated FeCrAl alloys, are investigated separately as well as superposed together in simulations. We explore the effects of defects on the stress-strain behavior, specifically yi…
Enhancement of the electronic thermoelectric properties of bulk strained silicon-germanium alloys using the scattering relaxation times from first principles
This work presents a three-dimensional constitutive model for shape memory alloys considering the TRansformation-Induced Plasticity (TRIP) as well as the Two-Way Shape Memory Effect (TWSME) through a large deformation framework. The presented logarithmic strain based model is able to capture the large strains and rotations exhibited by SMAs under general thermomechanical cycling. By using the martensitic volume fraction, transformation strain, internal stress, and TRIP strain tensors as internal state variables, the model is capable to capture the stress-dependent TRIP generation when SMAs are…
We propose that the driving force of an ultrafast crystalline-to-amorphous transition in phase-change memory alloys are strained bonds existing in the (metastable) crystalline phase. For the prototypical example of GST, we demonstrate that upon breaking of long Ge-Te bond by photoexcitation Ge ion shot from an octahedral crystalline to a tetrahedral amorphous position by the uncompensated force of strained short bonds. Subsequent lattice relaxation stabilizes the tetrahedral surroundings of the Ge atoms and ensures the long-term stability of the optically induced phase.
The mechanical properties of polycrystalline metals are governed by the interaction of defects that are generated by deformation within the 3D microstructure. In materials that deform by slip, the plasticity is usually highly heterogeneous within the microstructure. Many experimental tools can be used to observe the results of slip events at the free surface of a sample; however, there are only a few methods for imaging these events in the bulk. In this article, the imaging of bulk slip events within the 3D microstructure are enabled by the combined use of X-ray diffraction contrast tomography…
The continuous miniaturization of modern electromechanical systems calls for a comprehensive understanding of the mechanical properties of metallic materials specific to micrometer and sub-micrometer scales. At these scales, the nature of dislocation-mediated plasticity changes radically: sub-micrometer metallic samples exhibit high yield strengths, however accompanied by detrimental intermittent strain fluctuations compromising forming processes and endangering structural stability. In this paper, we studied the effects of plate-like $θ^\prime$-Al$_2$Cu precipitates on the strength, plastic f…
Many engineering applications of Shape Memory Alloys (SMAs) involve passing back and forth through phase transformation many times. Repeated phase transformation develops permanent deformations originating from the significant distortion that phase transformation induces at the austenite-martensite interfaces and grain boundaries. This distortion drives dislocation activity resulting in an observable macroscopic Transformation-Induced Plastic (TRIP) deformation, which occurs at effective stress levels much lower than the plastic yield limit of the material. TRIP strains may accumulate up to 20…
Structure-Dependent Chemical Order Modification in Strained Alloy Nanoparticles
Guangdong Technion – Israel Institute of Technology（广东以色列理工学院）；Universidad de Castilla-La Mancha（卡斯蒂利亚-拉曼恰大学）；Aristotle University of Thessaloniki（塞萨洛尼基亚里士多德大学）
Detailed microstructure characterisation and in-situ micropillar compression were coupled with crystal plasticity-based finite element modelling (CP-FEM) to study the micro-mechanisms of plastic anisotropy in lamellar TiAl alloys. The consideration of microstructure in both simulation and in-situ experiments enables in-depth understanding of micro-mechanisms responsible for the highly anisotropic deformation response of TiAl on the intra-lamella and inter-lamella scales. This study focuses on two specific configurations of γ/α_2 lamellar microstructure with the γ/α_2 interfaces being aligned {…
Nanoindentation induced plasticity in equiatomic MoTaW alloys by experimentally guided machine learning molecular dynamics simulations
National Centre for Nuclear Research, NOMATEN CoE（国家核研究中心，NOMATEN卓越中心）；Institute for Technology of Nuclear and Other Mineral Raw Materials（核及其他矿物原料技术研究所）
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop the potential were determined by fitting to experimental values, density functional theory (DFT) and thermodynamic calculations, to reproduce the main crystal characteristics, namely: the stability of the fcc phase, elastic constants, and stacking fault energy. Its applicability for the study of plastic deformation mechanisms was checked by calculations of …
The CrMnFeCoNi high-entropy alloy is highly printable and holds great potential for structural applications. However, no significant discussions on cyclic plasticity and fatigue damage in previous studies. This study provides significant insights into the link between print processes, solidification microstructure, cyclic plasticity and fatigue damage evolution in the alloy fabricated by laser powder bed fusion. Thermodynamics-based predictions (validated by scanning transmission electron microscopy (STEM) energy dispersive X-ray spectroscopy (EDX)) showed that Cr, Co and Fe partition to the c…
Shape memory alloys (SMAs) have been intensively investigated as actuators for the past several decades. Due to their high actuation energy density compared to other active materials, their current and potential applications in engineering fields are expanding rapidly. Prior to being used as actuators, SMAs are usually subjected to a training process to stabilize their behavior. During the training process, permanent changes are introduced in the microstructure of the material which results in the generation of internal stresses and a large amount of irrecoverable Transformation Induced Plasti…
Predicting the structural response of advanced multiphase alloys and understanding the underlying microscopic mechanisms that are responsible for it are two critically important roles modeling plays in alloy development. An alloys demonstration of superior properties, such as high strength, creep resistance, high ductility, and fracture toughness, is not sufficient to secure its use in widespread application. Still, a good model is needed, to take measurable alloy properties, such as microstructure and chemical composition, and forecast how the alloy will perform in specified mechanical deform…
A continuum dynamical model is developed to determine the morphological and compositional instabilities on the free surface of heteroepitaxial alloy films in the absence of growth. We use linear stability analysis to study the early nonequilibrium processes of surface evolution, and calculate the stability conditions and diagrams for different cases of material parameters. There are two key considerations in our treatment: the coupling between top free surface of the film and the bulk phase underneath, and the dependence of both Young's and shear elastic moduli on local composition. The combin…
Microstructural and Mechanistic Insights into the Tension-Compression Asymmetry of Rapidly Solidified Fe-Cr Alloys: A Phase Field and Strain Gradient Plasticity Study
Microcompression testing is used to probe the uniaxial stress-strain response of a nanocrystalline alloy, with an emphasis on exploring how grain size and grain boundary relaxation state impact the complete flow curve and failure behavior. The yield strength, strain hardening, strain-to-failure, and failure mode of nanocrystalline Ni-W films with mean grain sizes of 5, 15, and 90 nm are studied using taper-free micropillars that are large enough to avoid extrinsic size effects. Strengthening is observed with grain refinement, but catastrophic failure through strain localization is found as wel…
Ductile metals undergo a considerable amount of plastic deformation before failure. Void nucleation, growth and coalescence is the mechanism of failure in such metals. α/β titanium alloys are ductile in nature and are widely used for their unique set of properties like specific strength, fracture toughness, corrosion resistance and resistance to fatigue failures. Voids in these alloys were reported to nucleate on the phase boundaries between α and β phase. Based on the findings of crystal plasticity finite element method (CPFEM) based investigation of the void growth at the interface of α and …
A numerical strategy to simulate plastic deformation in Mg alloys including dislocation slip and twin propagation is presented. Dislocation slip is included through a crystal plasticity model which is solved using the finite element method while twin propagation is taken into account by means of a phase field model which is solved using a fast Fourier transform algorithm. The coupled crystal plasticity and phase field equations were solved using different discretizations of the simulation domain using the same time step for both of them. The numerical strategy was used to simulate the deformat…
Uncertainty-Aware Machine-Learning Framework for Predicting Dislocation Plasticity and Stress-Strain Response in FCC Alloys
Johns Hopkins University（约翰斯·霍普金斯大学）；Institute of High Performance Computing, Agency for Science, Technology and Research（高性能计算研究所，科技研究局）；Xi’an Jiaotong University（西安交通大学）；City University of Hong Kong（香港城市大学）
We study three structurally different states of nanocrystalline 316 steel and show that the state, where boundaries containing excess concentration of alloying elements are combined with mobile dislocations in grain interiors, allows maintaining extraordinarily high strength and remarkably enhanced plasticity. Underlying mechanisms featuring interaction between the segregations and mobile dislocations are discussed.
Understanding deformation in polycrystalline metals is critical to use them in high-value high-risk applications. We present in-situ characterisation of plastic deformation of zirconium, a hexagonal closed packed (HCP), metal. Analysis of plastic deformation is performed using electron backscatter diffraction (EBSD) to reveal changes in lattice orientation. Through implementation of TrueEBSD, we can relate the lattice rotations back to the undeformed reference frame. This enables us to explore which slip systems are active and the degree of homogeneous (i.e. deformation with respect to the ext…
The synthesis of antimonene, which is a promising group-V 2D material for both fundamental studies and technological applications, remains highly challenging. Thus far, it has been synthesized only by exfoliation or growth on a few substrates. In this study, we show that thin layers of antimonene can be grown on Ag (111) by molecular beam epitaxy. High-resolution scanning tunneling microscopy combined with theoretical calculations revealed that the submonolayer Sb deposited on a Ag (111) surface forms a layer of AgSb2 surface alloy upon annealing. Further deposition of Sb on the AgSb2 surface …
We propose a method to predict the value of the external strain where a generic amorphous solid will fail by a plastic response (i.e. an irreversible deformation), solely on the basis of measurements of the nonlinear elastic moduli. While usually considered fundamentally different, with the elastic properties describing reversible phenomena and plastic failure epitomizing irreversible behavior, we show that the knowledge of some nonlinear elastic moduli is enough to predict where plasticity sets in.
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline orientation. As these defects critically affect the material's mechanical properties and performance features, it is important to understand the defect formation mechanisms, and how they depend on the solidification conditions and alloying. To illuminate the formation mechanisms of the rapid solidification induced crystalline defects, we conduct a multiscale modeling…
Alloying magnesium (Mg) with rare earth elements such as yttrium (Y) has been reported to activate the pyramidal <c + a> slip systems and improve the plasticity of Mg at room temperature. However, the origins of such dislocations and their dissociation mechanisms remain poorly understood. Here, we systematically investigate these mechanisms using dispersion-inclusive density functional theory, in combination with molecular dynamics simulations. We find that <c + a> dislocations form more readily on the pyramidal I plane than on the pyramidal II plane in Mg. The addition of Y atoms in Mg facili…
Grain boundary-based mechanisms are known to control the plastic deformation and failure of nanocrystalline metals, with manipulation of the boundary structure a promising path for tuning this response. In this study, the role of interfacial structural disorder on plasticity and failure of nanocrystalline Cu-Zr alloys is investigated with in situ scanning electron microscopy tensile deformation experiments. Two model materials are created, one with only the typical ordered grain boundaries and another with amorphous intergranular films interspersed into the boundary network, while the microstr…
GeSn alloys are the most promising semiconductors for light emitters entirely based on group IV elements. Alloys containing more than 8 at.% Sn have fundamental direct band-gaps, similar to conventional III-V semiconductors and thus can be employed for light emitting devices. Here, we report on GeSn microdisk lasers encapsulated with a SiNx stressor layer to produce tensile strain. A 300nm GeSn layer with 5.4 at.% Sn, which is an indirect band-gap semiconductor as-grown with a compressive strain of -0.32 %, is transformed via tensile strain engineering into a truly direct band-gap semiconducto…
First-principles alloy theory is used to establish the $γ$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well with experiments. Combining our results with the recent plasticity theory based on the $γ$-surface, the stacking fault formation is predicted to be the leading deformation mechanism for alloys with effective stacking fault energy below about 18 mJ m$^{-2}$. Alloys with SFE above this critical value show both twinning and full slip at room temperature and twinning …
Linear complexions are defect phases that form in the presence of dislocations and thus are promising for the direct control of plasticity. In this study, atomistic simulations are used to model the effect of linear complexions on dislocation-based mechanisms for plasticity, demonstrating unique behaviors that differ from classical dislocation glide mechanisms. Linear complexions impart higher resistance to the initiation and continuation of dislocation motion when compared to solid solution strengthening in all of the face-centered cubic alloys investigated here, with the exact strengthening …
