相关论文: Evaluating Compression and Nanoindentation in FCC …
We present an automated benchmarking suite for face-centered-cubic (FCC) nickel that evaluates 47 quantitative metrics spanning both standard tests (equation of state, elastic constants, surface energies and phonons) and…
Nanoindentation, a common technique for probing the mechanical properties of crystalline materials, exhibits both surface and bulk-dominated responses that are linked to the parent crystal's elasticity and plasticity. For FCC crystals, the…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Starting from a semi-empirical potential designed for Cu, we developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy,…
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…
Concentrated solid solution alloys (CSAs) have attracted attention for their promising properties; however, current manufacturing methods face challenges in complexity, high costs, and limited scalability, raising concerns about industrial…
Austenitic stainless steels with low carbon have exceptional mechanical properties and are capable to reduce embrittlement, due to high chromium and nickel alloying, thus they are very attractive for efficient energy production in extreme…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
We perform nanoindentation simulations for both the prototypical face-centered cubic metal copper and the body-centered cubic metal tungsten with a new adaptive-precision description of interaction potentials including different accuracy…
The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations.…
Nickel (Ni) is a magnetic transition metal with two allotropic phases, stable face-centered cubic (FCC) and metastable hexagonal close-packed (HCP), widely used in structural applications. Magnetism affects many mechanical and defect…
Interatomic potentials are essential for molecular dynamics simulations of magnetic materials, yet incorporating magnetic features into potentials for complex antiferromagnets remains challenging. Nickel oxide (NiO), a prototypical cubic…
Nanoindentation is a powerful tool capable of providing fundamental insights of material elastic and plastic response at the nanoscale. Alloys at nanoscale are particularly interesting as the local heterogeneity and deformation mechanism…
Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…
A theoretical-experimental methodology for failure analysis of the c-Al0.66Ti0.33N / Interface / M2 steel coating system is proposed here. This c-Al0.66Ti0.33N coating was deposited by the arc-PVD technique. For coating modeling the…
We present a high-throughput nanoindentation study of in-situ bending effects on incipient plastic deformation behavior of polycrystalline and single-crystalline pure aluminum and pure copper at ultra-nano depths (<200nm). We find that…
Refractory complex concentrated alloys (RCCA) exhibit exceptional strength and thermal stability, yet their plastic deformation mechanisms under complex contact loading remain insufficiently understood. Here, the nanoindentation response of…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…