Related papers: Modeling Selective Intergranular Oxidation of Bina…
To study the size and strain rate dependency of copper polycrystalline microstructures, a multi-layered copper/Al$_2$O$_3$ thin film was deposited on a Si substrate using a hybrid deposition system (combining physical vapour and atomic…
Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…
Although of practical importance, there is no established modeling framework to accurately predict high-temperature cyclic oxidation kinetics of multi-component alloys due to the inherent complexity. We present a data analytics approach to…
Surface sensitive x-ray scattering techniques with atomic scale resolution are employed to investigate the microscopic structure of the surface of three classes of liquid binary alloys: (i) Surface segregation in partly miscible binary…
Dislocation core properties of Al with and without H impurities are studied using the Peierls-Nabarro model with parameters determined by ab initio calculations. We find that H not only facilitates dislocation emission from the crack tip…
The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale…
We study a simple growth model for (d+1)-dimensional films of binary alloys in which atoms are allowed to interact and equilibrate at the surface, but are frozen in the bulk. The resulting crystal is highly anisotropic: Correlations…
For its potential as a catalyst, nanoporous gold (NPG) prepared through dealloying of bulk Ag-Au alloys has been extensively investigated. NPG thin films can offer ease of handling, better tunability of the chemistry and microstructure of…
Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…
A R&D program is developed at the ALTO facility to provide new beams of exotic neutron-rich nuclei, as intense as possible. In the framework of European projects, it has been shown that the use of refractory targets with nanometric…
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and phase separation at grain boundaries, we derive a…
We demonstrate aluminum-on-silicon planar transmon qubits with time-averaged ${T_1}$ energy relaxation times of up to ${270\,\mu s}$, corresponding to Q = 5 million, and a highest observed value of ${501\,\mu s}$. We use materials analysis…
Nanocrystalline metals are promising materials for wear-resistant applications due to their superior strength and hardness, but prior work has shown that cyclic loading can lead to coarsening. In this study, scratch wear tests were carried…
Strength, ductility, and failure properties of metals are tailored by plastic deformation routes. Predicting these properties requires modeling of the structural dynamics and stress evolution taking place on several length scales. Progress…
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density functional calculations. The Keating model is based on atomistic modeling of elastic interactions in…
The challenge of increasing copper (Cu) resistivity with diminishing Cu interconnect dimensions in complementary metal-oxide-semiconductor (CMOS) transistors, along with the imperative for efficient electron transport paths to fulfill…
Segregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behavior by affecting cohesion. In this study, we present an ab initio high-throughput evaluation of segregation energies and cohesive…
We propose a data-driven method to extract dissimilarity between materials, with respect to a given target physical property. The technique is based on an ensemble method with Kernel ridge regression as the predicting model; multiple random…
Molecular dynamics simulations are performed to investigate the role of a coherent {\Sigma}3 (111) twin boundary on the plastic deformation behavior of Cu nanopillars. Our work reveals that the mechanical response of pillars with and…
Atomistic simulations are used to study segregation-induced intergranular film formation in Cu-Zr and Cu-Nb alloys. While Cu-Zr forms structurally disordered or amorphous films, ordered films comprised of a second phase usually precipitate…