Related papers: Materials selection rules for amorphous complexion…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their study, there are still many open questions. The main…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
Pulsed Laser Deposition allows to obtain W and W-Ta alloy coatings with different nanostructures, monitored by X-ray diffraction. The correlation between such structures and the elastic properties is investigated for amorphous-like,…
Most research on nanocrystalline alloys has been focused on planned doping of metals with other metallic elements, but nonmetallic impurities are also prevalent in the real world. In this work, we report on the combined effects of metallic…
High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…
We present a theoretical approach exhaustively predicting the variety of steady-state shapes emerging under irradiation in thermodynamically unstable binary mixtures. We show that stripes or honeycomb structures are controlled not only by…
Grain boundary chemistry plays a critical role for the properties of metals and alloys, yet there is a lack of consistent datasets for alloy design and development. With the advent of artificial intelligence and machine learning in…
Crystallization of the amorphous phases into metastable crystals plays a fundamental role in the formation of new matter, from geological to biological processes in nature to synthesis and development of new materials in the laboratory.…
This study presents a machine learning approach to predict the Curie temperature in binary alloys, specifically focusing on the Fe-Pt, Fe-Ni, Fe-Pd, and Co-Pt compounds within a concentration range of 10 to 90 atomic percent. The optimal…
The mechanical response of amorphous solids to external strains is riddled with plastic events that create topological charges in the resulting displacement field. It was recently shown that the latter leads to screening phenomena that are…
Simulations of exciton and charge hopping in amorphous organic materials involve numerous physical parameters. Each of these parameters must be computed from costly ab initio calculations before the simulation can commence, resulting in a…
MAX phases are a family of layered, hexagonal-structure ternary carbides or nitrides of a transitional metal and an A-group element. What makes this type of material fascinating and potentially useful is their remarkable combinations of…
The atomic distribution in amorphous FeZr alloys is found to be close to random, nevertheless, the composition can not be viewed as being homogenous at the nm-scale. The spatial variation of the local composition is identified as the root…
While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion.…
Combinatorial mechanical metamaterials feature spatially textured soft modes that yield exotic and useful mechanical properties. While a single soft mode often can be rationally designed by following a set of tiling rules for the building…
Ti/Cu multilayers with periods ranging from 4 to 52.5 nm were synthesized by magnetron sputtering to examine how the period thickness affects morphology, crystallization, texture development, and preservation of periodicity. The structural…
Zr-Cu-Al alloys belong to a commercially important family of CuZr-based alloys that form bulk metallic glasses on microalloying of Al. However, the identification of compositions with good glass-forming ability and desirable properties from…
Understanding the composition evolution of grain boundaries and grain boundary precipitation at near-atomic scale in aluminum alloys is crucial to tailor mechanical properties and to increase resistance to corrosion and stress corrosion…
We review topological properties of two series of ternary compounds AMgBi (A=K, RB, Cs) and ABC with a hexagonal ZrBeSi type structure. The first series of materials AMgBi are predicted to be topological critical Dirac semimetals. The…