Related papers: ELAS3D-Xtal: An OpenMP-accelerated crystal elastic…

We introduce a computational method and a user-friendly code with a terminal-based graphical user interface (GUI), named ElATools, developed to analyze mechanical and anisotropic elastic properties. ElATools enables facile analysis of the…

We have developed a new fully anisotropic 3D FDTD Maxwell solver for arbitrary electrically and magnetically anisotropic media for piecewise constant electric and magnetic materials that are co-located over the primary computational cells.…

We here present, the ElasTool package, an automated toolkit for calculating the second-order elastic constants (SOECs) of any two- (2D) and three-dimensional (3D) crystal systems. It can utilize three kinds of strain-matrix sets, the…

Structure optimization, which yields the relaxed structure (minimum-energy state), is essential for reliable materials property calculations, yet traditional ab initio approaches such as density-functional theory (DFT) are computationally…

FASTEST-3D is an MPI-parallel finite-volume flow solver based on block-structured meshes that has been developed at the University of Erlangen-Nuremberg since the early 1990s. It can be used to solve the laminar or turbulent incompressible…

This paper constructs the first mixed finite element for the linear elasticity problem in 3D using $P_3$ polynomials for the stress and discontinuous $P_2$ polynomials for the displacement on tetrahedral meshes under some mild mesh…

Crystal structure optimization is fundamental to materials modeling but remains computationally expensive when performed with density-functional theory (DFT). Machine-learning (ML) approaches offer substantial acceleration, yet existing…

Multiscale periodic metamaterials have been designed for numerous applications, such as impact absorption, acoustic cloaking, photonic band gaps, and mechanical logic gates. This prior work has focused on optimizing mesoscale structure for…

3D reassembly is a fundamental geometric problem, and in recent years it has increasingly been challenged by deep learning methods rather than classical optimization. While learning approaches have shown promising results, most still rely…

In computational molecular and materials science, determining equilibrium structures is the crucial first step for accurate subsequent property calculations. However, the recent discovery of millions of new crystals and complex twisted…

This work presents an open-source interface that couples the viscoplastic self-consistent (VPSC) model capable of simulating anisotropic creep and irradiation growth in polycrystalline materials with the finite element solver Code_Aster.…

Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering…

Efficiently solving large-scale linear systems is a critical challenge in electromagnetic simulations, particularly when using the Crank-Nicolson Finite-Difference Time-Domain (CN-FDTD) method. Existing iterative solvers are commonly…

We present an asymptotically faster algorithm for solving linear systems in well-structured 3-dimensional truss stiffness matrices. These linear systems arise from linear elasticity problems, and can be viewed as extensions of graph…

Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…

Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called crystal structure prediction (CSP). Efficiently solving this…

Acoustic metamaterials offer exceptional control over wave propagation, but their potential remains unfulfilled due to fabrication constraints. Conventional processes yield mostly rigid, planar structures, whereas soft-matter alternatives…

This work presents a matrix-free finite element solver for finite-strain elasticity adopting an $hp$-multigrid preconditioner. Compared to classical algorithms relying on a global sparse matrix, matrix-free solution strategies significantly…

In this paper, we consider the isotropic relaxed micromorphic model in polar coordinates and use this representation to solve explicitly an elastostatic axisymmetric extension problem involving a linear system of ordinary differential…

In many processes for crystalline materials such as precipitation, heteroepitaxy, alloying, and phase transformation, lattice expansion or compression of embedded domains occurs. This can significantly alter the mechanical response of the…