Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations

GC Sosso, J Chen, SJ Cox, M Fitzner… - Chemical …, 2016 - ACS Publications
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing
an important role in areas such as climate change and the production of drugs. As the early …

[HTML][HTML] Phase-field modeling of crystal nucleation in undercooled liquids–A review

L Gránásy, GI Tóth, JA Warren, F Podmaniczky… - Progress in Materials …, 2019 - Elsevier
We review how phase-field models contributed to the understanding of various aspects of
crystal nucleation, including homogeneous and heterogeneous processes, and their role in …

Heterogeneity in homogeneous nucleation from billion-atom molecular dynamics simulation of solidification of pure metal

Y Shibuta, S Sakane, E Miyoshi, S Okita… - Nature …, 2017 - nature.com
Can completely homogeneous nucleation occur? Large scale molecular dynamics
simulations performed on a graphics-processing-unit rich supercomputer can shed light on …

Additives control the stability of amorphous calcium carbonate via two different mechanisms: surface adsorption versus bulk incorporation

Z Zou, X Yang, M Albéric, T Heil… - Advanced Functional …, 2020 - Wiley Online Library
The mechanisms by which organisms control the stability of amorphous calcium carbonate
(ACC) are yet not fully understood. Previous studies have shown that the intrinsic properties …

Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models

S Starikov, D Smirnova, T Pradhan, Y Lysogorskiy… - Physical Review …, 2021 - APS
The development of classical interatomic potential for iron is a quite demanding task with a
long history background. A new interatomic potential for simulation of iron was created with …

Pulsed laser melting in liquid for crystalline spherical submicrometer particle fabrication–Mechanism, process control, and applications

Y Ishikawa, T Tsuji, S Sakaki, N Koshizaki - Progress in Materials Science, 2023 - Elsevier
Pulsed laser melting in liquid (PLML) has been developed to fabricate crystalline spherical
submicrometer particles (SMPs) by irradiating lasers onto raw particles dispersed in liquid …

Selective laser melting of aluminum nano-powder particles, a molecular dynamics study

S Kurian, R Mirzaeifar - Additive Manufacturing, 2020 - Elsevier
A quasi-2D model of Micro-selective laser melting (μ-SLM) process using molecular
dynamics is developed to investigate the localized melting and solidification of a randomly …

Multi-GPUs parallel computation of dendrite growth in forced convection using the phase-field-lattice Boltzmann model

S Sakane, T Takaki, R Rojas, M Ohno, Y Shibuta… - Journal of Crystal …, 2017 - Elsevier
Melt flow drastically changes dendrite morphology during the solidification of pure metals
and alloys. Numerical simulation of dendrite growth in the presence of the melt flow is crucial …

Submicrometer-scale molecular dynamics simulation of nucleation and solidification from undercooled melt: linkage between empirical interpretation and atomistic …

Y Shibuta, S Sakane, T Takaki, M Ohno - Acta Materialia, 2016 - Elsevier
Nucleation and solidification from the undercooled iron melt are investigated from the
atomistic point of view by large-scale molecular dynamics (MD) simulations up to 12 million …

Machine learning-based microstructure prediction during laser sintering of alumina

J Tang, X Geng, D Li, Y Shi, J Tong, H **ao, F Peng - Scientific Reports, 2021 - nature.com
Predicting material's microstructure under new processing conditions is essential in
advanced manufacturing and materials science. This is because the material's …