相关论文: Designing transformation-induced plasticity and tw…
We provide a critical atomistic evidence of pseudoelastic behavior in complex solid-solution BCC Mo-W-Ta-Ti-Zr alloy. Prior to this work, only limited single-crystal BCC solids of pure metals and quaternary alloys have shown pseudoelastic…
Plastic deformation mechanisms have been investigated in the MAX phase Ti2AlN. Nanoindentation has been used to induce plastic deformation in a single grain, and a Transmission Electron Microscopy (TEM) lamella has been extracted in cross…
High energy density magnets are preferred over induction magnets for many applications, including electric motors used in flying rovers, electric vehicles, and wind turbines. However, several issues related to cost and supply with…
We introduce an interpretable deep learning framework that predicts the cohesive energy of transition-metal alloys (TMAs) by embedding cohesion theory within graph neural networks (GNNs). Beyond accurate prediction of cohesive energy, a key…
The thermodynamic and physical properties of the Laves phase Fe2Mo have been investigated using the finite-temperature quantum mechanical calculations within the frame of the density functional theory (DFT). All relevant free energy…
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…
Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remodeled using comprehensive sublattice models for the…
Titanium alloys are widely used in aerospace, biomedical, and energy applications owing to their high specific strength, corrosion resistance, and biocompatibility. Among them, $\alpha$-titanium alloys with a hexagonal close-packed (hcp)…
In the manufacturing process of a filler-reinforced composite, the fillers in the matrix are aligned due to the shear flow occurring during the drawing stage, and the interface between the matrix and the fillers form various imperfections…
Multi principal element alloys (MPEAs) comprise a unique class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study, a high corrosion resistance. In the…
Improving the performance of metallic implants increasingly relies on the development of multifunctional surface modifications that combine structural stability, bioactivity, and prevention of bacterial colonization. Medium-entropy alloys…
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…
This study explores Ti-containing complex concentrated alloys (CCAs) within the AlMoNbTiZr system, focusing on compositions located in regions of the Bo-Md diagram characterized by low bond order (Bo) and d-orbital energy level (Md). Four…
A major challenge in the development of quantum technologies is to induce additional types of ferroic orders into materials that exhibit other useful quantum properties. Various techniques have been applied to this end, such as elastically…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
A systematic experimental study of Gilbert damping is performed via ferromagnetic resonance for the disordered crystalline binary 3d transition metal alloys Ni-Co, Ni-Fe and Co-Fe over the full range of alloy compositions. After accounting…
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
This work presents an open source, dislocation density based crystal plasticity modeling framework, $\rho$-CP. A Kocks-type thermally activated flow is used for accounting for the temperature and strain rate effects on the crystallographic…
Materials such as magnetic shape-memory alloys possess an intrinsic coupling between material's magnetisation and mechanical deformation. These materials also undergo structural phase transitions, with phase boundaries separating different…