Related papers: Development of an embedded-atom method potential o…
Molecular dynamics simulations have become essential in many areas of atomistic modelling from drug discovery to materials science. They provide critical atomic-level insights into key dynamical events experiments cannot easily capture.…
The development of resilient and lightweight Aluminum alloys is central to advancing structural materials for energy-efficient engineering applications. To address this challenge, in this study, we explore the elastic properties of Al-Mg-Zr…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
Universal machine-learned interatomic potentials (U-MLIPs) have demonstrated broad applicability across diverse atomistic systems but often require fine-tuning to achieve task-specific accuracy. While the number of available U-MLIPs and…
This paper presents the first time implementation of the eXtended Finite Element Method (XFEM) in the general purpose commercial software COMSOL Multiphysics. An enrichment strategy is proposed, consistent with the structure of the…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…
The controlled design of martensitic transformation (MT) to achieve specific properties is crucial for the innovative application of shape memory alloys (SMAs) in advanced technologies. Herein, we explore and design the MT behaviors and the…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
Shock-physics numerical codes are essential tools for describing the short but extreme fragmentation stage of the hypervelocity impact process on asteroids. However, accurately representing complex interior structures, surfaces, and contact…
We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024…
Machine-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio electronic structure methods. Here we evaluate the performances…
Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…
Understanding the physical origin of deformation mechanisms in random alloys requires an understanding of their average behavior and, equally important, the role of local fluctuations around the average. Material properties of random alloys…
Atomistic structures of materials offer valuable insights into their functionality. Determining these structures remains a fundamental challenge in materials science, especially for systems with defects. While both experimental and…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
First-principles alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to study the mechanical properties of ferromagnetic body-centered cubic (bcc)…