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We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…
Additive manufacturing of a single crystalline metallic column is studied using molecular dynamics simulations. In the model, a melt pool is incrementally added and cooled to a target temperature under isobaric conditions to build a…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
The influence of material characteristics - i.e., type or surface texture - to wetting properties is nowadays increased by the implementation of ultrafast lasers for nanostructuring. In this account, we exposed multilayer thin metal film…
Part II of the present work concerns modeling and analyzing the experimental data obtained in Part I. A computational fluid dynamics (CFD) model of two-dimensional conductive heat transfer and thermocapillary-driven convection is developed.…
Spatially selective melting of metal materials by laser irradiation allows for the precise welding as well as the 3D printing of complex metal parts. However, the simple scanning of a conventional Gaussian beam typically results in a melt…
Properties of candidate stars, forming out of molecular clouds, depend on the ambient conditions of the parent cloud. We present a series of 2D and 3D simulations of fragmentation of molecular clouds in starburst regions as well as clouds…
This article proposes a novel high-performance computing approach for the prediction of the temperature field in powder bed fusion (PBF) additive manufacturing processes. In contrast to many existing approaches to part-scale simulations,…
Given the importance of simulating hydromagnetic processes that impact star formation, we have earlier developed a 3D adaptive mesh approach that allows us to include hydromagnetic processes during the formation and evolution of cores,…
High-fidelity, data-driven models that can quickly simulate thermal behavior during additive manufacturing (AM) are crucial for improving the performance of AM technologies in multiple areas, such as part design, process planning,…
Additive manufacturing (AM) allows for manufacturing of complex three-dimensional geometries not typically realizable with standard subtractive manufacturing practices. The internal microstructure of a 3D printed component can have a…
A theoretical model is developed for the interaction of intense femtosecond laser pulses with solid targets on the basis of the two-temperature equation of state for an irradiated substance. It allows the description of the dynamics of the…
Extreme electron-ion non-equilibrium states, generated by ultrafast laser excitation, lead to melting processes that are fundamentally different from those under conventional thermal equilibrium and remain not fully understood. Through…
We report the observation of a premelting transition at chemically sharp solid-liquid interfaces using molecular-dynamics simulations. The transition is observed in the solid-Al/liquid-Pb system and involves the formation of a liquid…
In context of laser powder bed fusion (L-PBF), it is known that the properties of the final fabricated product highly depend on the temperature distribution and its gradient over the manufacturing plate. In this paper, we propose a novel…
The response of materials to dynamical, or shock, loading is important to planetary science, aerospace engineering, and energetic materials. Thermal-activated processes, including chemical reactions and phase transitions, are significantly…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
Nowadays, most structural integrity concepts rely on simplified isotropic ma-terial data that are used within continuum mechanics modeling approaches. In contrast, modern casting and forming processes yield complex microstruc-tures coming…
We present an algorithm for computing melting points by autonomously learning from coexistence simulations in the NPT ensemble. Given the interatomic interaction model, the method makes decisions regarding the number of atoms and…
The present paper elucidates the physical mechanism that accounts for the principal/primary stages of the structuring process taking place upon irradiation of a conductive solid with multiple identical femtosecond laser pulses, based on the…