Doubled strength and ductility via maraging effect and dynamic precipitate transformation in ultrastrong medium-entropy alloy.

Demands for ultrahigh strength in structural materials have been steadily increasing in response to environmental issues. Maraging alloys offer a high tensile strength and fracture toughness through a reduction of lattice defects and formation of intermetallic precipitates. The semi-coherent precipitates are crucial for exhibiting ultrahigh strength; however, they still result in limited work hardening and uniform ductility. Here, we demonstrate a strategy involving deformable semi-coherent precipitates and their dynamic phase transformation based on a narrow stability gap between two kinds of ordered phases. In a model medium-entropy alloy, the matrix precipitate acts as a dislocation barrier and also dislocation glide media; the grain-boundary precipitate further contributes to a significant work-hardening via dynamic precipitate transformation into the type of matrix precipitate. This combination results in a twofold enhancement of strength and uniform ductility, thus suggesting a promising alloy design concept for enhanced mechanical properties in developing various ultrastrong metallic materials.

Mechanically derived short-range order and its impact on the multi-principal-element alloys.

Chemical short-range order in disordered solid solutions often emerges with specific heat treatments. Unlike thermally activated ordering, mechanically derived short-range order (MSRO) in a multi-principal-element Fe40Mn40Cr10Co10 (at%) alloy originates from tensile deformation at 77 K, and its degree/extent can be tailored by adjusting the loading rates under quasistatic conditions. The mechanical response and multi-length-scale characterisation pointed to the minor contribution of MSRO formation to yield strength, mechanical twinning, and deformation-induced displacive transformation. Scanning and high-resolution transmission electron microscopy and the anlaysis of electron diffraction patterns revealed the microstructural features responsible for MSRO and the dependence of the ordering degree/extent on the applied strain rates. Here, we show that underpinned by molecular dynamics, MSRO in the alloys with low stacking-fault energies forms when loaded at 77 K, and these systems that offer different perspectives on the process of strain-induced ordering transition are driven by crystalline lattice defects (dislocations and stacking faults).

Molecular Dynamics Simulations of PtTi High-Temperature Shape Memory Alloys Based on a Modified Embedded-Atom Method Interatomic Potential.

A new second nearest-neighbor modified embedded-atom model-based PtTi binary interatomic potential was developed by improving the pure Pt unary descriptions of the pre-existing interatomic potential. Specifically, the interatomic potential was developed focusing on the shape memory-associated phenomena and the properties of equiatomic PtTi, which has potential applications as a high-temperature shape memory alloy. The simulations using the developed interatomic potential reproduced the physical properties of the equiatomic PtTi and various intermetallic compound/alloy compositions and structures. Large-scale molecular dynamic simulations of single crystalline and nanocrystalline configurations were performed to examine the temperature- and stress-induced martensitic transformations. The results show good consistency with the experiments and demonstrate the reversible phase transformation of PtTi SMA between the cubic B2 austenite and the orthorhombic B19 martensite phases. In addition, the importance of anisotropy, constraint and the orientation of grains on the transformation temperature, mechanical response, and microstructure of SMA are presented.

First-principles study of the ternary effects on the plasticity of [Formula: see text]-TiAl crystals.

We studied the effects of important ternary elements, such as Cr, Nb, and V, on the plasticity of [Formula: see text]-TiAl crystals by calculating the point defect formation energy and the change in the generalized stacking fault energy (GSFE) surface from first-principles calculations. For all three elements, the point defect formation energies of the substitutional defects are lower in the Ti site than in the Al site, which implies that substitution on the Ti site is energetically more stable. We computed the GSFE surfaces with and without a substitutional solute and obtained the ideal critical resolved shear stress (ICRSS) of each partial slip. The change in the GSFE surface indicates that the substitution of Ti with Cr, Nb, or V results in an increase in the yield strength because the ICRSS of the superlattice intrinsic stacking fault (SISF) partial slip increases. Interestingly, we find that Cr substitution on an Al site could occur owing to the small difference between the substitutional defect formation energies of the Ti and Al sites. In that case, the reduction of ICRSSs of the SISF partial slip and twinning would lead to improved twinnability. We discuss the implications of the computational predictions by comparing them with experimental results in the literature.

The Conversion Chemistry for High-Energy Cathodes of Rechargeable Sodium Batteries.

Herein, the Cu2P2O7/carbon-nanotube nanocomposite is reported as a cathode material based on a conversion reaction for rechargeable sodium batteries (RSBs). The nanocomposite electrode exhibits the large capacity of 355 mAh g-1, which is consistent with the 4 mol Na+ storage per formula unit determined by first-principles calculation. Its average operation voltage is approximately 2.4 V (vs Na+/Na). Even at 1800 mA g-1, a capacity of 223 mAh g-1 is maintained. Moreover, the composite electrode exhibits acceptable capacity retention of over 75% of the initial capacity for 300 cycles at 360 mA g-1. The overall conversion reaction mechanism on the Cu2P2O7/carbon-nanotube nanocomposite is determined to be Cu2P2O7 + 4Na+ + 4e- → 2Cu + Na4P2O7 based on operando/ex situ structural and physicochemical analyses. The high energy density of the Cu2P2O7/carbon-nanotube nanocomposite (720 Wh kg-1) supported by this conversion chemistry indicates a high possibility of application of this material as a promising cathode candidate for RSBs.

Atomistic modeling of an impurity element and a metal-impurity system: pure P and Fe-P system.

An interatomic potential for pure phosphorus, an element that has van der Waals, covalent and metallic bonding character, simultaneously, has been developed for the purpose of application to metal-phosphorus systems. As a simplification, the van der Waals interaction, which is less important in metal-phosphorus systems, was omitted in the parameterization process and potential formulation. On the basis of the second-nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potential formalism applicable to both covalent and metallic materials, a potential that can describe various fundamental physical properties of a wide range of allotropic or transformed crystalline structures of pure phosphorus could be developed. The potential was then extended to the Fe-P binary system describing various physical properties of intermetallic compounds, bcc and liquid alloys, and also the segregation tendency of phosphorus on grain boundaries of bcc iron, in good agreement with experimental information. The suitability of the present potential and the parameterization process for atomic scale investigations about the effects of various non-metallic impurity elements on metal properties is demonstrated.