相关论文: Fundamental Factors Governing Stabilization of Jan…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
During the past decade, metal additive manufacturing (MAM) has experienced significant developments and gained much attention due to its ability to fabricate complex parts, manufacture products with functionally graded materials, minimize…
Cellular solids and micro-lattices are a class of lightweight architected materials that have been established for their unique mechanical, thermal, and acoustic properties. It has been shown that by tuning material architecture, a…
We investigate methods of microstructure representation for the purpose of predicting processing condition from microstructure image data. A binary alloy (uranium-molybdenum) that is currently under development as a nuclear fuel was studied…
Here, we design a novel class of Janus structures PbXY(X,Y = F, Cl, Br, I) and propose it for the solar mediated photocatalytic water splitting hydrogen production as well as for the photovoltaic solarcell applications. Charge analysis…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit remarkable thermal anisotropy due to their strong intralayer covalent bonding and weak interlayer van der Waals (vdW) interactions. However, accurately modeling their thermal…
High-dimensional datasets present substantial challenges in statistical modeling across various disciplines, necessitating effective dimensionality reduction methods. Deep learning approaches, notable for their capacity to distill essential…
The development of accurate constitutive models for materials that undergo path-dependent processes continues to be a complex challenge in computational solid mechanics. Challenges arise both in considering the appropriate model assumptions…
Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…
Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized…
The layering approach used in fused filament fabrication (FFF) enables creation of complex designs generated by topology optimization. Defects associated with the layer-by-layer process, introduce considerable random variability to the…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
Janus derivatives of 2H MX2 (M = Mo/W; X = S/Se), namely MSSe, have already been experimentally realized and explored for applications in photocatalysis, photovoltaics, and optoelectronics. Focusing on the photocatalytic properties of these…
Fabrication of custom-built heterostructures based on stacked 2D materials provides an effective method to controllably tune electronic and optical properties. To that end, optimizing fabrication techniques for building these…
In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT)…
Safe and high-density storage of hydrogen, for a clean-fuel economy, can be realized by hydride-forming materials, but these materials should be able to store hydrogen at room temperature. Some high-entropy alloys (HEAs) have recently been…
The capabilities of additive manufacturing have facilitated the design and production of mechanical metamaterials with diverse unit cell geometries. Establishing linkages between the vast design space of unit cells and their effective…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio accuracy. A number of MLIPs trained on energies and forces…
Designer heterostructures can now be assembled layer-by-layer with unmatched precision thanks to the recently developed deterministic placement methods to transfer two-dimensional (2D) materials. This possibility constitutes the birth of a…