Related papers: Evaluating Compression and Nanoindentation in FCC …
Nano- and micromagnetic materials have been extensively employed in micro-functional devices. However, measuring small-scale mechanical and magnetomechanical properties is challenging, which restricts the design of new products and the…
Ni-based superalloy Inconel-718 is ubiquitous in metal 3D printing where high cooling rate and thermal gradient are present. These manufacturing conditions are conducive to high initial dislocation density and porosity or void in the…
This paper describes atomistic simulations of deformation and fracture of Al reinforced with carbon nanotubes (CNTs). We use density functional theory (DFT) to understand the energetics of Al-graphene interfaces and gain reference data for…
Plastic deformation and fracture of FCC metals involve the formation of stable or unstable stacking faults (SFs) on (111) plane. Examples include dislocation cross-slip and dislocation nucleation at interfaces and near crack tips. The…
We present a surface stacking fault (SSF) energy approach to predicting defect nucleation from the surfaces of surface-dominated nanostructure such as FCC metal nanowires. The approach leads to a criteria that predicts the initial yield…
A new experimental approach for the characterization of the lateral elastic modulus of individual nanowires is demonstrated by implementing a micro/nano scale diametrical compression test geometry, using a flat punch indenter inside of a…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Beyond active material intrinsic properties, the electrode manufacturing process is a crucial step to reach high energy density and long-life of Li-ion batteries. In particular, very high pressures are applied to the electrode during the…
Tension-compression asymmetry is a notable feature of plasticity in bcc single crystals. Recent experiments reveal striking differences in the plasticity of bcc nanopillars for tension and compression. Here we present results from molecular…
Nanoparticles usually exhibit pronounced anisotropic properties, and a close insight into the atomic-scale deformation mechanisms is of great interest. In present study, atomic simulations are conducted to analyze the compression of bcc…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
Atomistic simulations are performed to probe the anisotropic deformation in the compressions of face-centred-cubic metallic nanoparticles. In the elastic regime, the compressive load-depth behaviors can be characterized by the classical…
Understanding the mechanical properties of metals at extreme conditions is essential for the advancement of miniaturized technologies. As dimensions decrease, materials will experience higher strain rates at the same applied velocities.…
We develop an Fe-C-H interatomic potential based on the modified embedded-atom method (MEAM) formalism based on density functional theory to enable large-scale modular dynamics simulations of carbon steel and hydrogen.
Nanoindentation is an effective way of finding mechanical properties at nanoscale. They are especially useful for thin films where elimination of the substrate effect is required. The mechanism is based upon depth sensing indentation based…
Molecular Dynamics (MD) simulations have been carried out to investigate the deformation behaviour of <110>/{111} body centered cubic (BCC) Fe nanowires under tensile and compressive loading. An embedded atom method (EAM) potential was used…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometer-scale-thick face-centered cubic (fcc) copper films. Our results show that…
The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic…