相关论文: $\mu$2mech: a Software Package Combining Microstru…

The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these…

ICME approaches provide decision support for materials design by establishing quantitative process-structure-property relations. Confidence in the decision support, however, must be achieved by establishing uncertainty bounds in ICME model…

We briefly review the state-of-the-art in phase-field modeling of microstructure evolution. The focus is placed on recent applications of phase-field simulations of solid-state microstructure evolution and solidification that have been…

Multiscale modelling is a new paradigm that has emerged in recent times to study the well-known problem of the process-structure-property relationship in the area of materials science and engineering. For obtaining the desired performance…

Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…

The emerging demand for advanced structural and biological materials calls for novel modeling tools that can rapidly yield high-fidelity estimation on materials properties in design cycles. Lattice spring model (LSM), a coarse-grained…

The MeMC is an open-source software package for monte-carlo simulation of elastic shells. It is designed as a tool to interpret the force-distance data generated by indentation of biological nano-vesicles by atomic force microscopes. The…

Computational acceleration of performance-metric-based materials discovery via high-throughput screening and machine learning methods is becoming widespread. Nevertheless, development and optimization of the opto-electronic properties that…

We introduce a unified Python package for the prediction of protein biophysical properties, streamlining previous tools developed by the Bio2Byte research group. This suite facilitates comprehensive assessments of protein characteristics,…

In traditional phase-field modeling of multiphase materials, a significant challenge arises from the non-local nature of fracture energy regularization, where interfacial toughness is inherently coupled with the properties of the…

In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…

Phase-field modeling is an elegant and versatile computation tool to predict microstructure evolution in materials in the mesoscale regime. However, these simulations require rigorous numerical solutions of differential equations, which are…

Integrated Computational Materials Engineering (ICME) calls for the integration of computational tools into the materials and parts development cycle, while the Materials Genome Initiative (MGI) calls for the acceleration of the materials…

The phase field fracture method has emerged as a promising computational tool for modelling a variety of problems including, since recently, hydrogen embrittlement and stress corrosion cracking. In this work, we demonstrate the potential of…

We introduce Scan2Mesh, a novel data-driven generative approach which transforms an unstructured and potentially incomplete range scan into a structured 3D mesh representation. The main contribution of this work is a generative neural…

The CALPHAD system of fundamental phase-level databases, now known as the Materials Genome, has enabled a mature technology of computational materials design and qualification that has already met the acceleration goals of the national…

Micromechanical constitutive parameters are important for many engineering materials, typically in microelectronic applications and material design. Their accurate identification poses a three-fold experimental challenge: (i) deformation of…

Partial differential equations can be solved on general polygonal and polyhedral meshes, through Polytopal Element Methods (PEMs). Unfortunately, the relation between geometry and analysis is still unknown and subject to ongoing research in…

Phase field method has been widely used because of its excellent ability to simulate fracture problems. At present, the implementation process is mainly based on commercial software, and the operation process is relatively complex. In this…

We present SymPhas 2.0, a major update of the compile-time symbolic algebra simulation framework SymPhas for phase-field and reaction-diffusion models. This release introduces significant expansions and enhancements that enable the…