26 papers · ranked by Valyu relevance
Meng Liu, Hongrui Zhou, Hui Jiang, Caixu Yue + 1 more
Numerical simulation of metal microstructure evolution is essential for material design and performance optimization. This paper reviews major simulation methods for key evolution mechanisms, including recrystallization, grain growth, slip, twinning, and phase transformation. The reviewed methods are classified into…
Kairi Masuda
Molecular dynamics simulation has been widely used to investigate underlying mechanisms of many phenomena from the atomic scale. However, it is often difficult for conventional molecular dynamics to treat a longer time scale because they are based on Newton’s equation. Here, we propose a new molecular dynamics…
Sha Yang, Fadi Aldakheel, Antonio Caggiano, Peter Wriggers + 1 more
'Eddie Koenders'] Improving the durability and sustainability of concrete structures has been driving the enormous number of research papers on self-healing mechanisms that have been published in the past decades. The vast developments of computer science significantly contributed to this and enhanced the various…
Daniel Schwen, Larry K. Aagesen, John W. Peterson, Michael Tonks
We present a novel phase-field model development capability in the open source MOOSE finite element framework. This facility is based on the "modular free energy" approach in which the phase-field equations are implemented in a general form that is logically separated from model-specific data such as the thermodynamic…
Kairi Masuda
Recently, phase-field modelling has been expanded to the molecular scale. However, such atomistic phase-field simulation cannot treat diffusive motions of molecules so far. Here, we modify phase-field modelling of molecular dynamics to include rigid body motions by employing quaternions and smooth random functions.…
Andrea Jokisaari, Peter W. Voorhees, Jonathan E. Guyer, James A. Warren + 1 more
'James A. Warren' 'Olle Heinonen'] We present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST). While many scientific research areas use a limited set of…
Kaveh Dargahi Noubary, Michael Kellner, Britta Nestler, Annalisa Paolone + 1 more
'Annalisa Paolone' 'Vadim Sufiiarov'] For the first time, the experimental processing condition of a rotating directional solidification is simulated in this work, by means of a grand-potential-based phase-field model. To simulate the rotating directional solidification, a new simulation setup with a rotating…
D. Tourret, Liu Hong, Javier LLorca
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 compared and/or validated with experiments. They show the potential of phase-field…
Pingping Wu, Yongfeng Liang, Boris B. Straumal
The lattice phase field model is developed to simulate microstructures of nanoscale materials. The grid spacing in simulation is rescaled and restricted to the lattice parameter of real materials. Two possible approaches are used to solve the phase field equations at the length scale of lattice parameter. Examples for…
Laura Hannemose Rieger, Klemen Zelič, Igor Mele, Tomaž Katrašnik + 1 more
'Arghya Bhowmik'] Phase field models are an important mesoscale method that serves as a bridge between the atomic scale and the macroscale, used for modeling complex phenomena at the microstructure level. Machine learning can be employed to accelerate these simulations, enabling faster and more efficient analyses.…
Dominic Mokbel, Helmut Abels, Sebastian Aland
In this paper, we develop a novel phase-field model for fluid-structure interaction (FSI), that is capable to handle very large deformations as well as topology changes like contact of the solid to the domain boundary. The model is based on a fully Eulerian description of the velocity field in both, the fluid and the…
Yousef Navidtehrani, Covadonga Betegón, Emilio Martínez‐Pañeda
The phase field fracture method is attracting significant interest. Phase field approaches have enabled predicting - on arbitrary geometries and dimensions - complex fracture phenomena such as crack branching, coalescence, deflection and nucleation. In this work, we present a simple and robust implementation of the…
Martin E. Glicksman, Peichen Wu, Kumar Ankit
Steady-state solid-liquid interfaces allow both analytic description as sharp-interface profiles, and numerical simulation via phase-field modeling as stationary diffuse-interface microstructures. Profiles for sharp interfaces reveal their exact shapes and allow identification of the thermodynamic origin of all…
Geralf Hütter, Fenil Lathiya, Vincent von Oertzen, Bjoern Kiefer
Phase-field models have become a standard tool for simulating complex microstructure evolution in materials, but their application to engineering-scale components is often hindered by prohibitive computational costs arising from the need to resolve fine-scale features. To address this challenge, we propose a consistent…
Xiaoying Zhuang, Shuwei Zhou, Giang Huynh, P. Areias + 1 more
This paper presents an overview of the theories and computer implementation aspects of phase field models (PFM) of fracture. The advantage of PFM over discontinuous approaches to fracture is that PFM can elegantly simulate complicated fracture processes including fracture initiation, propagation, coalescence, and…
Zhiwei Zhang, Shuwang Li, John Lowengrub, Steven M. Wise
We present a fast, unconditionally energy-stable numerical scheme for simulating vesicle deformation under osmotic pressure using a phase-field approach. The model couples an Allen–Cahn equation for the biomembrane interface with a variable-mobility Cahn–Hilliard equation governing mass exchange across the membrane.…
Sangjun Lee, Sina Shirinpour, Ivan Alekseichuk, Nipun Perera + 4 more
Transcranial alternating current stimulation (tACS) is a widely used noninvasive brain stimulation (NIBS) technique to affect neural activity. Neural oscillations exhibit phase-dependent associations with cognitive functions, and tools to manipulate local oscillatory phases can affect communication across remote brain…
Tong Li, Zhenting Yang, Chenghui Xu, Xinsheng Xu + 3 more
'Grzegorz Lesiuk' 'Dariusz Rozumek'] Quasicrystals (QCs) are representatives of a novel kind of material exhibiting a large number of remarkable specific properties. However, QCs are usually brittle, and crack propagation inevitably occurs in such materials. Therefore, it is of great significance to study the crack…
Benjamin G. Weiner, Yigal Meir, Ned S. Wingreen
Cells are home to a host of biomolecular condensates – phase-separated droplets that lack a membrane. In addition to nonspecific interactions, phase separation depends on specific binding motifs between constituent molecules. Nevertheless, few rules have been established on how these specific, heterotypic interactions…
Konstantinos Mazarakos, Ramesh Prasad, Huan-Xiang Zhou
Phase separation of intrinsically disordered proteins (IDPs) is a phenomenon associated with many essential cellular processes, but a robust method to compute the binodal from molecular dynamics simulations of IDPs modeled at the all-atom level in explicit solvent is still elusive, due to the difficulty in preparing a…
Jonathan Edelen, Stephen D. Webb
Existing approaches to solving the Vlasov equation treat the system as a partial differential equation on a phase space grid, and track in either an Eulerian, Lagrangian, or semi-Lagrangian picture. We present an alternative approach, which treats the Vlasov equation as a conservative flow on phase space, and derives…
Nayana Mukherjee, Abdul Wasim, Jagannath Mondal, Pushpita Ghosh
In this work we propose the formulation of a continuum model for liquid-liquid phase separation (LLPS) using reaction diffusion framework. We consider a well mixed liquid consisting of three phases, the dense droplet phase, the dilute phase and the remaining part to be solvent phase. As a key feature, the model…
Nicolas Castel, François-Xavier Coudert
Mechanical properties of amorphous phases of metal-organic frameworks, such as MOF glasses, are difficult to determine experimentally. Moreover, computational characterization is limited by the level of theory chosen for the description of interatomic interactions and is often computationally expensive. In this work…
Anirban Chandra, Harrison Lee, Shekhar Garde, Pawel Keblinski
In this paper, we investigate homogeneous and heterogeneous bubble nucleation processes in systems under tension using molecular dynamics simulations. The maximum pressure (nucleation pressure, $\sigma_{min}$) sustained by the system is used a as measure of the system's propensity to nucleate a vapor bubble. In the…
Nicolas Castel, François-Xavier Coudert
Mechanical properties of amorphous phases of metal-organic frameworks (MOF), such as MOF glasses, are difficult to determine experimentally. Moreover, computational characterization is limited by the level of theory chosen for the description of interatomic interactions and is often computationally expensive. In this…
Authors not listed
Polysiloxanes are versatile polymeric materials with widespread applications in industries ranging from electronics to biomedical devices due to their unique thermal and viscoelastic properties. Accurate molecular simulations of polysiloxanes are essential for understanding their broad applications from the microscopic…