We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly constrained and appropriately normed (SCAN) meta-GGA. In addition, we utilized two nonlocal DFT functionals, the hybrid HSE06, and the state-of-the-art random phase approximation (RPA). The nonlocal functionals such as HSE06 and RPA yield accurate formation energies of binary alloys with completely-filled d-band metals, where semilocal functionals underperform. The accuracy at the nonlocal functionals is greatly reduced when a partially-filled d-band metal is present in an alloy, while PBE-GGA outperforms in these cases. We show that the accurate prediction of formation energies by any DFT method depends on its ability to predict the accurate electronic properties, e.g., valence d-band contribution to the density of states (DOS). The SCAN meta-GGA often corrects the PBE-DOS, however, it does not provide accurate formation energies compared to PBE. This is assumed to be due to the lack of proper error cancellation that should be expected due to the similar bulk nature of both alloys and their constituents, which may improve with the modification of meta-GGA ingredients. RPA yields too negative formation energies of alloys with partially-filled d-band metals. RPA results can be corrected by restoring the exchange-correlation kernel, thereby improving the short-range electron-electron correlation in metallic densities.
Synchrotron X-ray microtomography and skeletonisation method were used to study the true 3D network structures and morphologies of the Fe-rich intermetallic phases in Al-5.0%Cu-0.6%Mn alloys with 0.5% and 1.0% Fe. It was found that, the Fe-phases in the 1.0%Fe alloy have node lengths of 5-25m; while those in the 0.5%Fe alloy are of 3-17 m. The Fe-phases in the 1.0%Fe alloy also developed sharper mean curvature with wider distribution than those in the 0.5%Fe alloy. Combining SEM studies of the deeply-etched samples, the true 3D structures of 4 different type Fe-phases in both alloys are also r…
Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the energy and properties of the stable intermetallics, they are not amenable for rapidly screening the vast combinatorial space of multi-principal element alloys (MPEAs). Here, a machine-learning model is presented for predicting the formation enthalpy of binary intermetallics and used to identify new ones. The model uses easily accessible elemental properties…
The mechanical behavior of two nanocrystalline Al alloys, Al-Mg-Y and Al-Fe-Y, is investigated with in-situ micropillar compression testing. Both alloys were strengthened by a hierarchical microstructure including grain boundary segregation, nanometer-thick amorphous complexions, carbide nanorod precipitates with sizes of a few nanometers, and submicron-scale intermetallic particles. The maximum yield strength of the Al-Mg-Y system is measured to be 950 MPa, exceeding that of the Al-Fe-Y system (680 MPa), primarily due to a combination of more carbide nanorods and more amorphous complexions. B…
The effect of Si on Fe-rich intermetallics formation and mechanical properties of heat-treated squeeze cast Al-5.0Cu-0.6Mn-0.7Fe alloy was investigated. Our results show that increasing Si content promotes the formation of Al15(FeMn)3(SiCu)2 ($α$-Fe), and varying the morphology of T (Al20Cu3Mn2) where the size decreases and the amount increases. The major reason is that Si promotes heterogeneous nucleation of the intermetallics leading to finer precipitates. Si addition significantly enhances ultimate tensile strength and yield strength of the alloys. The strengthening effect is mainly owing t…
Intermetallic phases in a recently developed Al-Li-Cu-Mg alloy have been investigated to understand their roles in the initiation and propagation processes of intergranular corrosion. Corrosion initiation involves trenching formation in the Al matrix adjacent to the large particles of Al7Cu2(Fe, Mn) phases. These phases containing Li are electrochemically active and susceptible to self-dissolution via a de-alloying mechanism during corrosion process. The subsurface particles of Al7Cu2(Fe, Mn) and Al20Cu2Mn3 phases act as the internal cathodes for continuous corrosion propagation along the part…
High-entropy intermetallic compounds (HEICs) were fabricated by mechanical alloying and spark plasma sintering to fill a knowledge gap between the traditional high-entropy alloys (HEAs) and emerging high-entropy ceramics (HECs). Notably, several four- or five-component equimolar aluminides, such as the B2-phase (Fe1/5Co1/5Ni1/5Mn1/5Cu1/5)Al, have been made into single-phase HEICs for the first time. Thermodynamic modeling and a reversible, temperature-dependent, phase-stability experiment suggest that such B2-phase HEICs are entropy-stabilized phases. The structure of these HEICs resembles tha…
Ultrafine-grained aluminum alloys offer interesting multifunctional properties with a combination of high strength, low electrical resistivity, and low density. However, due to thermally induced grain coarsening, they typically suffer from an intrinsic poor thermal stability. To overcome this drawback, an Al-2%Fe alloy has been selected because of the low solubility of Fe in Al and their highly positive enthalpy of mixing leading to the formation of stable intermetallic particles. The two-phase alloy has been processed by severe plastic deformation to achieve simultaneously submicrometer Al gr…
Strain heterogeneity at the microstructural level plays a vital role in the deformation and fracture behaviour of dual or multi-phase materials. In the present work, the strain heterogeneity, localization and partitioning arising at the sub-micron scale during elevated temperature (170 °C) tensile deformation of an Mg-5Al-3Ca alloy was investigated using quasi in-situ μ-DIC experiments. The results reveal that the strain is mainly carried by the α-Mg phase, while the intermetallic Laves phase plays a critical role in that strain concentrations build up at the α-Mg matrix and Laves phase interf…
FeAl-based MIL composites of various iron alloys were fabricated with an innovative 'multiple-thin-foil' configuration and 'two-stage reaction' strategy.
Light-weight alloys are essential pillars of transportation technologies. They also play a crucial role to achieve a more green and cost-effective aerospace technologies. Magnesium-lithium-aluminum (Mg-Li-Al) alloys are auspicious candidates due to their promising mechanical strengths at low densities. We herein present a systematic first-principles investigation of the Mg-Li-Al-based alloys to provide insights for designing ultra-strong light-weight alloys. Initial analysis indicates that the Mg-Li-Al mixtures are not thermally stabilized into random-solid solutions. Following this hint, the …
In this work the global and local mechanical properties of the magnetocaloric intermetallic LaFe11.2Si1.8 alloy are investigated by a combination of different testing and characterization techniques in order to shed light on the partly contradictory data in recent literature. Macroscale compression tests were performed to illuminate the global fracture behavior and evaluate it statistically. LaFe11.2Si1.8 demonstrates a brittle behavior with fracture strains below 0.6 % and widely distributed fracture stresses of 180-620 MPa leading to a Weibull modulus of m = 2 to 6. The local mechanical prop…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a high-throughput computational strategy based on first-principles calculations is designed for screening corrosion-resistant binary Mg alloy with intermetallics, from both the thermodynamic and kinetic perspectives. The stable binary Mg intermetallics with low equilibrium potential difference with respect to the Mg matrix are firstly identified. Then, the hydroge…
The influence of Fe content on the three-dimensional (3D) morphology of Fe-rich intermetallic phases (Fe phases), Al2Cu, and pores and mechanical properties of cast Al-5.0Cu-0.6Mn alloys with 0.5 and 1.0 wt. % Fe are characterized using synchrotron X-ray tomography and a tensile test. The results show that both Fe phases and Al2Cu exhibit a complex 3D network structure, and the pores are irregular with complex interconnected and near-globular shape. As the Fe content increases from 0.5 % to 1.0 %, the volume fraction and equivalent diameter of Fe phases decrease, whereas both their interconnec…
The effect of ultrasonic melting processing on three-dimensional architecture of intermetallic phases and pores in two multicomponent cast Al-5.0Cu-0.6Mn-0.5 Fe alloys is characterized using conventional microscopy and synchrotron X-ray microtomography. The two alloys are found to contain intermetallic phases such as Al15(FeMn)3Cu2, Al7Cu2Fe, Al3(FeMn), Al6(FeMn), and Al2Cu that have complex networked morphology in 3D. The application of USP in alloys can obtained refined and equiaxed microstructures. The grain size of 0.5Fe and 1.0 Fe alloys is greatly decreased from 16.9 m, 15.8 m without US…
The microstructure of Mg-Al-Ca alloys consists of a hard intra- and intergranular eutectic Laves phase network embedded in a soft $α$-Mg matrix. For such heterogeneous microstructures, the mechanical response and co-deformation of both phases under external load are not yet fully understood. We therefore used nano- and microindentation in combination with electron microscopy to study the deformation behaviour of an Mg-3.68Al-3.8Ca alloy. We found that the hardness of the Mg$_2$Ca phase was significantly larger than the $α$-Mg phase and stays constant within the measured temperature range. The …
The lattice dynamics of Cu3Au, Ni70Pt30, Pd90Fe10, and Pd96Fe04 intermetallic is studied using the DFT calculations. We calculated the phonon dispersions and phonon densities of states along two high symmetry paths of the Brillouin zone by Weighted Dynamical Matrix (WDM) approach. We also compared the results with the supercell approach and inelastic neutron scattering. Furthermore, we calculated the impact of mass and force-constant fluctuations on the Cu3Au and made a comparison with both WDM and supercell approaches results. The averaged first Nearest Neighbor (1NN) force constants between …
We study a cast Mg-4.65Al-2.82Ca alloy with a microstructure containing $α$-Mg matrix reinforced with a C36 Laves phase skeleton. Such ternary alloys are targeted for elevated temperature applications in automotive engines since they possess excellent creep properties. However, in application, the alloy may be subjected to a wide range of strain rates and in material development, accelerated testing is often of essence. It is therefore crucial to understand the effect of such rate variations. Here, we focus on their impact on damage formation. Due to the locally highly variable skeleton formin…
The lattice dynamics of AgPd, Ni55Pd45, Ni95Pt05, and Cu0.715Pd0.285 intermetallic have been investigated using the DFT calculation. The phonon dispersions and phonon densities of states along for two symmetry directions are calculated by Weighted Dynamical Matrix (WDM) and compared with virtual crystal approximation (VCA), supercell approach, and inelastic neutron scattering experimental results. The impact of mass, force-constant fluctuation, and Ag concentration on lattice dynamics of AgPd are discussed, and a comparison between WDM and Supercell approach is performed. The averaged first Ne…
In view of the long-standing controversy over the reversibility of transition metals in Sn-based alloys as anode for Li-ion batteries, an in situ real-time magnetic monitoring method was used to investigate the evolution of Sn-Co intermetallic during the electrochemical cycling. Sn-Co alloy film anodes with different compositions were prepared via magnetron sputtering without using binders and conductive additives. The magnetic responses showed that the Co particles liberated by Li insertion recombine fully with Sn during the delithiation to reform Sn-Co intermetallic into stannum richer phase…
In this present investigation, we discussed the synthesis, microstructure, and hydrogen storage behavior intermetallic Laves phase in a hexanal TiVZrMnCoFe high entropy alloy. In this HEA, three elements are hydride-forming elements and the other three are non-hydride-forming elements (Fe, Mn, Co). The thermodynamic parameter like enthalpy of mixing was calculated using Meidmas model.The possibility of developing high entropy Laves phase-based hydrogen storage materials was advocated.
At the forefront of nanochemistry, there exists a research endeavor centered around intermetallic nanocrystals, which are unique in terms of long-range atomic ordering, well-defined stoichiometry, and controlled crystal structure. In contrast to alloy nanocrystals with no atomic ordering, it has been challenging to synthesize intermetallic nanocrystals with a tight control over their size and shape. This review article highlights recent progress in the synthesis of intermetallic nanocrystals with controllable sizes and well-defined shapes. We begin with a simple analysis and some insights key …
Numerous technological applications of Ni-based Zr and Hf intermetallic alloys promoted comprehensive studies in Zr$_8$Ni$_{21}$ and Hf$_8$Ni$_{21}$ by perturbed angular correlation (PAC) spectroscopy, which were not studied earlier until this report. The different phases produced in the samples have been identified by PAC and X-ray diffraction (XRD) measurements. Using $^{181}$Hf probe, two non-equivalent Zr/Hf sites have been observed in both Zr$_8$Ni$_{21}$ and Hf$_8$Ni$_{21}$ compounds. From present PAC measurements in Zr$_8$Ni$_{21}$, a component due to the production of Zr$_7$Ni$_{10}$ b…
Two intermetallic FeAl compounds with Al content of 70.68 and 72.17 at.pct were studied using Mössbauer spectroscopy (5 to 296 K) and X-ray diffraction (15 to 300 K). The compounds were found to crystallize in the orthorhombic Cmcm space group (eta-phase). The collected data revealed that dynamics of the Fe atoms (harmonic in entire temperature range) is significantly different that Al atoms. For the latter strong anharmonicity was evidenced. Moreover, it was found that partial filling of the different Al sites leads to occurrence of low and high symmetry coordination of Fe atoms, which was re…
In the use of hydrogen as large-scale energy vector, metal hydrides based on intermetallic compounds play a key role, thanks to mild temperatures and pressures required for the storage. It is increasingly necessary to develop hydrogen-based devices, and in this work, the intermetallic compound TiFe$_{0.85}$Mn$_{0.05}$ is evaluated and selected as H$_2$-carrier for a storage system of 50 kg of H$_2$. A batch of 5 kg of alloy was synthesized at industrial level and characterized through scanning electron microscopy and powder X-ray diffraction, to determine the structure and phase abundance. Mor…
Differential thermal analysis and solution growth of intermetallic compounds
为了通过溶液生长获得单晶，需要在适当但通常未知的平衡合金相图中暴露的初级凝固表面。此外，一个适当的坩埚材料是必要的，在生长过程中保持熔融合金，而不被攻击it.Recently，我们已经使用的比较现实的模拟与实验差热分析（DTA）曲线来解决这两个问题。我们发现：1）可以解释复杂的DTA曲线，以确定适当的热处理和溶液生长的起始组成，而不必详细确定基础相图。2)差热分析可以帮助鉴别合适的坩埚材料。因此，DTA可用于使通过溶液生长获得所需相的单晶的过程更有效。我们将使用一些系统，我们最近获得了单晶样品，使用DTA和溶液生长的组合作为例子。这些系统是TbAl、Pr $_7$ Ni $_2$ Si $_5$和YMn $_4$ Al $_8$。
Lattice Parameter is an important material feature in High Entropy Alloy (HEA) Design. Vegards Law is typically used to estimate lattice parameters but is often inaccurate for metal alloys due to an inability to account for charge transfer which can affect atomic volumes. The present study used ab initio simulation to calculate bond lengths between atoms of dissimilar elements in B2 intermetallic compounds which was then combined with a bond counting model to produce a model to estimate the lattice parameters of Refractory BCC HEAS. The model was tested using a supercell method which modeled v…
Developing a single-phase and nanograined refractory high-entropy alloy ZrHfNbTaW with ultrahigh hardness by phase transformation via high-pressure torsion
