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Combined theoretical and experimental efforts are put forward to study the critical factors influencing deformation mode transitions in face-centered cubic materials. We revisit the empirical relationship between the stacking fault energy (SFE) and the prevalent deformation mechanism. With ab initio calculated SFE, we establish the critical boundaries between various deformation modes in the model Cr-Co-Ni solid solution alloys. Satisfying agreement between theoretical predictions and experimental observations are reached. Our findings shield light on applying quantum mechanical calculations in designing transformation-induced plasticity and twinning-induced plasticity mechanisms for achieving advanced mechanical properties.

The relationship between the tendencies towards rigidity (measured by shear modulus, G) and hardness (measured by Vickers hardness, HV) of early transition metal (ETM)-based refractory high-entropy alloys (RHEA) and bond parameters (i.e., valence electron concentration (VEC), enthalpy of mixing (ΔHmix)) was investigated. These bond parameters, VEC and ΔHmix, are available from composition and tabulated data, respectively. Based on our own data (9 samples) and those available from the literatures (47 + 27 samples), it seems that for ETM-based RHEAs the G and HV characteristics have a close correlation with the bonding parameters. The room temperature value of G and HV increases with the VEC and with the negative value of ΔHmix. Corresponding equations were deduced for the first time through multiple linear regression analysis, in order to help design the mechanical properties of ETM refractory high-entropy alloys.

A multifunctional interlayer with Mg, LiF, and Li3N has been in situ constructed on the surface of LATP via a facile drop-casting method, which restrains the decomposition of LATP and improves the interfacial stability during cycling.

The hydrogen to metal ratio of high entropy alloys (HEAs) can exceed 2 due to the simultaneous occupation of tetrahedral and octahedral sites by hydrogen. Such anomalous hydrogen occupations originate from the chemical disordering in HEAs.

Stacking fault energy and twinning stress are thought to be closely correlated. All currently available models predict a monotonous decrease in twinning stress with decreasing stacking fault energy and depart from the assumption that the intrinsic stacking fault energy has a positive value. Opposite to this prediction, for medium- and high-entropy alloys the twinning stress was shown to increase with decreasing SFE. Additionally, for metastable materials, first principles methods predict negative intrinsic stacking fault energy values, whilst experimentally determined values are always positive. In the present communication, it is postulated that the twinning stress scaled by the Burgers vector bridges the difference between intrinsic and experimentally measured stacking fault energy. The assumption is tested for Cu-Al alloys, for pure metals and for medium- and high-entropy alloys and, for the first time, provides a consistent quantitative interpretation of data for both alloys with positive and negative stacking fault energy.

First-principles calculations were performed to investigate the elastic and thermodynamic properties for multi-component Co-based superalloy systems and explored the effect of alloying on stabilizing the γ′ phase. First, the comparisons were carried out for the γ′ phase in Co3(Al,TM) (TM being transition metals) and Ni3Al systems between the present computational results using the EMTO-CPA method and other available DFT calculations as well as experimental data. The lattice parameters, elastic constants, and Debye temperatures are consistent with experimental results and other calculations. The predicted thermodynamic properties, e.g., the Gibbs free energy, excess entropy, and linear thermal expansion coefficient, agree well with CALPHAD results, experimental results, and other available first-principles calculations. A combination of EMTO-CPA method and Debye–Grüneisen model is utilized in this work to ensure that the alloying effect on the stability of the γ′ phase in a multi-component Co-based system is captured efficiently. This could open the path for designing novel multi-component Co-based alloys based on first-principles calculation. To demonstrate this, predictions for the properties of multicomponent systems were undertaken. Our results show that Ni aids in the stabilization of the (CoNi)3(Al, Mo, Nb) phase. Graphical Abstract

High-density and nanosized deformation twins in face-centered cubic (fcc) materials can effectively improve the combination of strength and ductility. However, the microscopic dislocation mechanisms enabling a high twinnability remain elusive. Twinning usually occurs via continuous nucleation and gliding of twinning partial dislocations on consecutive close-packed atomic planes. Here we unveil a completely different twinning mechanism being active in metastable fcc materials. The transformation-mediated twinning (TMT) is featured by a preceding displacive transformation from the fcc phase to the hexagonal close-packed (hcp) one, followed by a second-step transformation from the hcp phase to the fcc twin. The nucleation of the intermediate hcp phase is driven by the thermodynamic instability and the negative stacking fault energy of the metastable fcc phase. The intermediate hcp structure is characterized by the easy slips of Shockley partial dislocations on the basal planes, which leads to both fcc and fcc twin platelets during deformation, creating more twin boundaries and further enhancing the prosperity of twins. The disclosed fundamental understanding of the complex dislocation mechanism of deformation twinning in metastable alloys paves the road to design novel materials with outstanding mechanical properties.

High entropy alloys (HEAs) based on transition metals display rich magnetic characteristics, however attempts on their application in energy efficient technologies remain scarce. Here, we explore the magnetocaloric application for a series of MnxCr0.3Fe0.5Co0.2Ni0.5Al0.3 (0.8

In order to efficiently explore the nearly infinite composition space in multicomponent solid solution alloys for reaching higher mechanical performance, it is important to establish predictive design strategies using computation-aided methods. Here, using ab initio calculations we systematically study the effects of magnetism and chemical composition on the generalized stacking fault energy surface (γ-surface) of Cr-Co-Ni medium entropy alloys and show that both chemistry and the coupled magnetic state strongly affect the γ-surface, consequently, the primary deformation modes. The relations among various stable and unstable stacking fault energies are revealed and discussed. The present findings are useful for studying the deformation behaviors of Cr-Co-Ni alloys and facilitate a density functional theory based design of transformation-induced plasticity and twinning-induced plasticity mechanisms in Cr-Co-Ni alloys.

Intrinsic stacking fault energy (SFE) values of γ-Fe and AISI 304 austenitic stainless steels were determined as a function of carbon and nitrogen content using ab initio calculations. In contrast to previous investigations, the analysis was conducted incorporating the paramagnetic state to account for the magnetic constitution of real austenitic stainless steels. The effect of finite temperature was partially accounted for by performing ab initio calculations at the experimental volumes at room temperature. Including paramagnetism in γ-Fe increases the SFE of non-magnetic γ-Fe by ∼385 mJ.m−2. Interstitial alloying of non-magnetic γ-Fe causes a linear increase in intrinsic stacking fault energy wγith interstitial content. In comparison, interstitial alloying of paramagnetic γ-Fe increases the SFE at only about half the rate. The SFE of paramagnetic interstitial-free AISI 304 is within the range of -12 to 0 mJ.m−2 and only deviates slightly from the SFE of paramagnetic γ-Fe. It follows a similar, albeit flatter linear dependency on the interstitial content compared to γ-Fe. Both γ-Fe and γ-AISI 304 were found to be metastable in their interstitial-free condition and are stabilized by interstitial alloying. The possible effect of short range ordering between interstitials and Cr on the SFE was discussed. The calculated threshold nitrogen content necessary to stabilize austenite in AISI 304 is in good agreement with experimental investigations of deformation microstructures in dependence of the nitrogen content. Finally, the calculated negative SFE values of AISI 304 were reconciled with experimentally determined positive SFE values using a recent method that accounts for the kinetics of stacking fault formation.

The stability of constituent phases in multi-component system always plays a prominent role in tailoring their mechanical performance at elevated temperatures. In this work, we highlight a chemical ordering feature in the AlTiVCr1-xNbx (0 ≤ x ≤ 1) alloys with body-centered cubic crystal structure. The quantum-mechanical first-principle investigations of these alloys on the elemental distribution identify a family of B2 type of partially ordered configurations. We map out the elastic parameters in detail as a function of composition and temperature for disordered and partially ordered phases. A great sensitivity to the order-disorder transformation is revealed, especially for the Cr-rich system. Our results demonstrate that a proper control of the ordering level in these alloys can facilitate the optimal tuning of their mechanical performance while keeping the density almost unchanged. The study presented here further predicts that these alloys possess high specific stiffness, low thermal expansion, and large elastic softening resistance. It is demonstrated that the considered alloys have thermal and mechanical properties that compete with superalloys and other high temperature structural materials.

We report a first-principles investigation of the Σ3(112) grain boundary (GB) in body-centered cubic Fe-rich Fe1-xCrx alloy as a function of chemical composition and temperature. The equilibrium amount of Cr at the GB undergoes a sharp transition from slight enrichment in low-alloyed Fe-Cr (x ≤ 0.06–0.08) to complete Cr saturation for 0.08 ≤ x ≤ 0.15. The GB chemistry at room-temperature and below is characterized by miscibility gaps, destabilizing a Fe-Cr interfacial solid solution towards decomposition into Fe-rich and Cr-rich clusters. The Cr-rich clusters at the GB may serve as nucleation centers for secondary phases in Fe-Cr alloys.

Superelasticity associated with the martensitic transformation has found a broad range of engineering applications1,2. However, the intrinsic hysteresis3 and temperature sensitivity4 of the first-order phase transformation significantly hinder the usage of smart metallic components in many critical areas. Here, we report a large superelasticity up to 15.2% strain in [001]-oriented NiCoFeGa single crystals, exhibiting non-hysteretic mechanical responses, a small temperature dependence and high-energy-storage capability and cyclic stability over a wide temperature and composition range. In situ synchrotron X-ray diffraction measurements show that the superelasticity is correlated with a stress-induced continuous variation of lattice parameter accompanied by structural fluctuation. Neutron diffraction and electron microscopy observations reveal an unprecedented microstructure consisting of atomic-level entanglement of ordered and disordered crystal structures, which can be manipulated to tune the superelasticity. The discovery of the large elasticity related to the entangled structure paves the way for exploiting elastic strain engineering and development of related functional materials. NiCoFeGa single crystals exhibit large non-hysteretic superelasticity over broad temperature and composition ranges. It is attributed to the continuous phase transition with applied stress, which is related to the fluctuation of entangled ordered and disordered crystal structures.

Using ab initio alloy theory, we calculate the impact of Ni on the stacking fault energy in austenitic stainless steel as a function of temperature. We show that the influence of Ni strongly couple ...

The hexagonal close-packed (hcp) phase of iron is unstable under ambient conditions. The limited amount of existing experimental data for this system has been obtained by extrapolating the parameters of hcp Fe–Mn alloys to pure Fe. On the theory side, most density functional theory (DFT) studies on hcp Fe have considered non-magnetic or ferromagnetic states, both having limited relevance in view of the current understanding of the system. Here, we investigate the equilibrium properties of paramagnetic hcp Fe using DFT modelling in combination with alloy theory. We show that the theoretical equilibrium c/a and the equation of state of hcp Fe become consistent with the experimental values when the magnetic disorder is properly accounted for. Longitudinal spin fluctuation effects further improve the theoretical description. The present study provides useful data on hcp Fe at ambient and hydrostatic pressure conditions, contributing largely to the development of accurate thermodynamic modelling of Fe-based alloys.

The composition and magnetic dependent interfacial energy in Cu-Co immiscible alloys is investigated within a coherent interface model using ab initio calculations. We translate the composition dependence of the interfacial energy to the temperature dependence considering the variations of the equilibrium compositions of precipitate and matrix with respect to temperature. The obtained results are in reasonable agreement with those obtained by experiments and thermodynamic calculations. Reviewing the experimental methods for determining the interfacial energy based on kinetic models for precipitate nucleation and coarsening, as well the thermodynamic models based on broken-bond models, we point out that the temperature effect on the interfacial energy in the above models is primarily due to the composition change of the interface. The present work emphasizes the effort to understand the meaning of the speciously same quantity in different methods.

This article briefly reviews the reported elastic parameters of cubic high entropy alloys (HEAs), including single-crystal elastic constants, polycrystalline elastic moduli, Debye temperature, and elastic anisotropy. Modern ab initio calculations prove to be a powerful and accurate approach that complements the experimental study of elastic properties of HEAs. Correlations between current theoretical and experimental elastic parameters (e.g., specific modulus versus Pugh ratio) are investigated. The high degree of variability of elastic behavior of HEAs makes them particularly attractive in designing future structural materials with desired properties.

The present work investigates how the vanadium (V) content in a series of Al50V x (Cr0.33Mn0.33Co0.33)(50−x) (x = 12.5, 6.5, 3.5, and 0.5 at.%) high-entropy alloys affects the local magnetic moment and magnetic transition temperature as a step towards developing high-entropy functional materials for magnetic refrigeration. This has been achieved by carrying out experimental investigations on induction melted alloys and comparison to ab initio and thermodynamic calculations. Structural characterization by x-ray diffraction and scanning electron microscopy indicates a dual-phase microstructure containing a disordered body-centered cubic (BCC) phase and a B2 phase with long-range order, which significantly differ in the Co and V contents. Ab initio calculations demonstrate a weaker magnetization and lower magnetic transition temperature (T C) of the BCC phase in comparison with the B2 phase. We find that lower V content increases the B2 phase fraction, the saturation magnetization, and the Curie point, in line with the calculations. This trend is primarily connected with the preferential partition of V in the BCC phase, which however hinders the theoretically predicted antiferromagnetic B2 phase stabilizing effect of V. On the other hand, the chemistry-dependent properties of the ferromagnetic B2 phase suggest that a careful tuning of the composition and phase fractions can open the way towards promising high-entropy magnetic materials.

Segregation and inclusion precipitation are the common behaviours of steel solidification, which are resulted from the redistribution and diffusion of the solute elements at the solid-liquid interface. The effect of the phase transition of high-sulfur free-cutting steel is quantified in the present work for the solute partition coefficient (ki), inclusion precipitation, and microsegregation by establishing a coupling model of microsegregation and inclusion precipitation, wherein the quantified dependencies of ki in terms of temperature, phase and carbon (C) content were applied. Results showed that the solidification temperature range and phase transition of high-sulfur steel that under different solidification paths and C contents were quite different, leading to differences in ki and eventually in microsegregation. kC, kP, and kS were mainly affected by phase composition and kSi was primarily by temperature, while kMn depended on both phase composition and temperature during solidification. Increasing the C content within the interval 0.07-0.48 wt%, the ‘proportion of the δ phase maintained temperature region during solidification’ (Pδ), k P a v e and k S a v e ( k i a v e , the average value of the ki across the whole stages of solidification) decreased monotonically, whereas k C a v e increased linearly. The peritectic reaction impacted on the phase composition and ki, leading to the change in microsegregation. Such effect of the peritectic reaction was more significant at the last stage of solidification. When the Pδ was between 75% and 100% (corresponding to 0.07-0.16 wt% C), the solidification path resulted in a greater effect on the microsegregation of solutes C, P, and S because of the peritectic reaction. The microsegregation of solutes Mn and S were comprehensively influenced by kMn, kS and MnS precipitation as well. The studies would help reveal the solute redistribution at the solid-liquid interface, and improve the segregation of high-sulfur steel by controlling the solidification and precipitation in practice.

The magnetic structure of polymorphic Cr-Co-Ni medium entropy alloys is investigated as a function of temperature and chemical composition by ab initio calculations. Besides the thermal lattice expansion, the longitudinal spin fluctuations (LSFs) are accounted for in determining the magnetic state at finite temperature. We show that sizable local magnetic moments persist on all alloy components in the paramagnetic state for both face-centered cubic and hexagonal close-packed structures, and each alloy species exhibits particular temperature and concentration dependencies. The crucial role of LSFs for the finite temperature magnetic state and its impact on the temperature dependent elastic parameters are demonstrated.

First-principles calculations were performed to investigate the influence of Mn content on the intrinsic energy barriers (IEBs) of paramagnetic FeMn alloys with face-centered cubic (fcc) structure. The IEBs were derived from the free energies accounting for longitudinal spin fluctuations (LSFs). LSFs are demonstrated to be important for the quantitative description of IEBs and their alloying dependencies at finite temperature. The unstable stacking and unstable twinning fault energies of the fcc phase slightly decrease with Mn content, whereas the intrinsic stacking fault energy ( γ i s f fcc ) is predicted to monotonically increase. This latter finding contradicts the experimentally reported, local minimum of γ i s f in the fcc/hexagonal close-packed (hcp) coexistence region. The partitioning of Mn during the fcc/hcp phase transition is proposed to reconcile theory and experiment. Both temperature and impurities ([C] and Cr) hardly influence the monotonic concentration dependence of γ i s f fcc but considerably alter the magnitude. The fcc/hcp interfacial energy is nearly independent of Mn concentration in contrast to the parabolic dependence predicted in thermodynamic modeling. In contrast to the fcc phase, the estimated intrinsic stacking fault energy of the ideal hcp structure monotonically decreases with Mn content and temperature. A high twinnability is predicted at 450 K within the stability field of the paramagnetic fcc Fe Mn alloys.

We introduce a theory-guided experimental approach to study the γ-surface of austenitic stainless steels. The γ-surface includes a series of intrinsic energy barriers (IEBs), which are connected to ...

The stacking fault energy (SFE) is often used as a key parameter to predict and describe the mechanical behaviour of face centered cubic material. The SFE determines the width of the partial disloc ...

Non-destructive and reliable quality control methods are a key aspect to designing, developing and manufacturing new materials for industrial applications and new technologies. The measurement of the magnetic saturation is one of such methods and it is conventionally employed in the cemented carbides industry. We present a general quantum mechanics based relation between the magnetic saturation and the components of the binder phase of cemented carbides, which can be directly employed as a quality control. To illustrate our results, we calculate the magnetic saturation of a binder phase, 85Ni15Fe binary alloy, using ab-initio methods and compare the theoretical predictions to the magnetic saturation measurements. We also analyse interface and segregation effects on the magnetic saturation by studying the electronic structure of the binder phase. The excellent agreement between calculations and measurements demonstrates the applicability of our method to any binder phase. Since the magnetic saturation is employed to ensure the quality of cemented carbides, the present method allows us to explore new materials for alternative binder phases efficiently.

Using the Exact Muffin-Tin Orbitals method within the Perdew-Burke-Ernzerhof exchange-correlation approximation for solids and solid surfaces (PBEsol), we study the single crystal elastic constants of 4d transition metals (atomic number Z between 39 and 47) and their binary alloys in the body centered cubic (bcc) and face centered cubic (fcc) structures. Alloys between the first neighbors Z(Z + 1) and between the second neighbors Z(Z + 2) are considered. The lattice constants, bulk moduli and elastic constants are found in good agreement with the available experimental and theoretical data. It is shown that the correlation between the relative tetragonal shear elastic constant C′fcc-2C′bcc and the structural energy difference between the fcc and bcc lattices Δ E is superior to the previously considered models. For a given crystal structure, the equiatomic Z(Z + 2) alloys turn out to have similar structural and elastic properties as the pure elements with atomic number (Z + 1). Furthermore, alloys with composition Z1−x(Z + 2)x possess similar properties as Z1−2x(Z + 1)2x. The present theoretical data on the structural and the elastic properties of 4d transition metal alloys provides consistent input for coarse scale modeling of material properties.

The formation and temporal evolution of the modulated structure in a lamellar gamma-based Ti-45Al-8.5Nb alloy have been investigated by transmission electron microscopy (TEM) in combination with fi ...

The mechanical strength of Ni-based single-crystal superalloys under service condition is related to the thermo-mechanical properties of the disordered γ matrix. Here we use density functional theo ...

The influence of nitrogen on the mechanical properties of two high Ni containing advanced austenitic stainless steels with low stacking fault energies is investigated. The results show that increase of nitrogen content greatly increases both strength and elongation of the steel at the same time. At the cryogenic temperature, the steels show a twin induced plasticity behavior. Ab initio calculations indicate that the increase of nitrogen slightly increases the stacking fault energy and consequently the critical shear stress for twin initiation in the steel. However, addition of nitrogen significantly increases the flow stress. This leads to a smaller critical strain for twin initiation and promotes deformation twinning in the high nitrogen steel. This is confirmed by the microstructure investigation. Deformation in steels is a competitive process between slip and twinning. Dislocation slip is dominant at low strain range, but formation of stacking fault and twinning become important in the later stages of deformation. At cryogenic temperature, it is mainly deformation twinning. The influence of nitrogen addition on magnetic property and its effect on deformation twinning are also discussed. The present study increases the understanding for the development of high-performance and low-cost advanced austenitic stainless steels.

Thermal effects on the elastic and thermodynamic properties of face-centered cubic (fcc) Al-Li and Al-Cr alloys are investigated here by means of density-functional theory. We calculate the polycrystalline Young's modulus, Poisson's ratio, bulk modulus and shear modulus as a function of alloying concentration and temperature. The calculated elastic and thermodynamic properties are in good agreement with available experimental data. Increasing temperature lowers the values of the moduli of both alloys. The results show that both alloying elements increase the Young's modulus. In the case of Al-Li alloys, below 8 at.% Li the Young's modulus increases due to solid solution formation. Further improvement of the stiffness at higher concentrations is due to formation of precipitates. Cr increases almost linearly the Young's modulus, which at 10 at.% Cr becomes almost 34% higher than that of pure Al. The formation of precipitates do not affect the value of the elastic moduli at low Cr concentrations. We estimate the solid solution hardening effect in these alloys by combining the Labusch-Nabarro theory with density-functional theory data.

The Invar anomaly is one of the most fascinating phenomena observed in magnetically ordered materials. Invariant thermal expansion and elastic properties have attracted substantial scientific attention and led to important technological solutions. By studying planar faults in the high-temperature magnetically disordered state of [Formula: see text] , here we disclose a completely different anomaly. An invariant plastic deformation mechanism is characterized by an unchanged stacking fault energy with temperature within wide concentration and temperature ranges. This anomaly emerges from the competing stability between the face-centered cubic and hexagonal close-packed structures and occurs in other paramagnetic or nonmagnetic systems whenever the structural balance exists. The present findings create a platform for tailoring high-temperature properties of technologically relevant materials toward plastic stability at elevated temperatures.

Tetragonal ($${\hbox{L1}}_{0}$$ L1 0 ) FeNi is a promising material for high-performance rare-earth-free permanent magnets. Pure tetragonal FeNi is very difficult to synthesize due to its low chemical order–disorder transition temperature ($$\approx {593}$$ ≈ 593 K), and thus one must consider alternative non-equilibrium processing routes and alloy design strategies that make the formation of tetragonal FeNi feasible. In this paper, we investigate by density functional theory as implemented in the exact muffin-tin orbitals method whether alloying FeNi with a suitable element can have a positive impact on the phase formation and ordering properties while largely maintaining its attractive intrinsic magnetic properties. We find that small amount of non-magnetic (Al and Ti) or magnetic (Cr and Co) elements increase the order–disorder transition temperature. Adding Mo to the Co-doped system further enhances the ordering temperature while the Curie temperature is decreased only by a few degrees. Our results show that alloying is a viable route to stabilizing the ordered tetragonal phase of FeNi.