2025-04-09 09:00:00
The quality of classical molecular and multiscale simulations hinges on the fidelity of the employed interatomic model (IM) for a given application. Reproducibility of simulations depends on the ability of researchers to retrieve the original IM that was used. These two issues are addressed…
With the advent of atomistic modeling and high-performance computing, the search for crystalline compounds that are distinct from previously explored systems is an ever-growing problem. The multitude of different crystal representations exacerbates the issue, obfuscating structural similarity. To explore novel regions of materials space,…
Quantum chemical calculations using density functional theory (DFT) are now commonplace in materials science. There are several publicly available materials databases (Materials Project, OQMD, AFLOW, JARVIS, etc.) that house DFT calculation results for millions of inorganic crystals. One of the tabulated properties for each…
A finite strain continuum theory is advanced for static and dynamic simulations of material response under combined mechanical and magnetic fields. The general thermomechanical theory accounts for nonlinear thermoelasticity, plastic flow from slip and twinning, damage mechanics from voids, and phase transformations. Maxwell’s equations…
Deformation-induced microstructural modification is utilized by several high-strain processing methods such as rolling, friction-stir-based processing, welding, or additive manufacturing. Consistent distribution of high density of crystallographic defects allows heterogeneous nucleation sites for nano-scale precipitation of intermetallic phases and often results in high-performing nanostructured alloys….
A homogenized framework for ductile damage accounting for the effect of void growth on the thermomechanical response of single crystals under dynamic loading (CPD-FE) is developed. The current framework extends our prior work (Nguyen et al., 2017) by incorporating the yield function of Han…
Plate impact experiments were performed to probe the dynamic response of Galfenol, specifically the Hugoniot elastic limit (HEL), spall strength, and failure characteristics. Galfenol exhibits low HEL and high spall strength as compared to α-Fe, possibly owing to the large grain size and strong…
The deformation and damage mechanisms in (α+β) titanium alloys lead to plastic strain inhomogeneity at the micro-level, calling for extensive characterization efforts. For example, exhibiting a Burgers orientation relationship (BOR) between the BCC-structured retained β-phase (βr) and the HCP-structured transformed β-phase (βt), the transformed…
Predicting the failure of crystalline materials requires knowledge of the underlying failure mechanisms and their dependence on microstructure. When undergoing high strain rate deformation, ductile metals generally follow a pathway of nucleation, growth, and coalescence of voids followed by failure. In order to adequately…
Existing methods to design metamaterials for dynamic loading involve tuning the crushing behavior so that sufficient energy can be absorbed over extremely short time scales. While this approach is effective for manipulating and dispersing low to moderate amplitude loads, when lattice-based metamaterials are subjected…
