journal article·2025-09

Crystal nucleation and growth dynamics of aluminum via quantum-accurate MD simulations

Azat Tipeev, Edgar D. Zanotto

Acta Materialia· Volume 296
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Abstract

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Research context

OpenAlex topics: Solidification and crystal growth phenomena · Aluminum Alloy Microstructure Properties · Microstructure and mechanical properties

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References (100+)

Show source-provided references
1. Skripov · 1984
2. Kashchiev · 2000
3. Myerson · 2002
4. Homogeneous crystal nucleation in silicate glasses: a 40 years perspective10.1016/j.jnoncrysol.2006.02.074 ↗
5. Kelton · 2010
6. Gutzow · 2013
7. Lewis · 2015
8. Crystal nucleation in liquids: open questions and future challenges in molecular dynamics simulations10.1021/acs.chemrev.5b00744 ↗
9. Markov · 2016
10. In situ kinetic observations on crystal nucleation and growth10.1021/acs.chemrev.1c01067 ↗
11. 2004
12. Jackson · 2010
13. How do crystals form and grow in glass-forming liquids: Ostwald’s rule of stages and beyond10.1111/j.2041-1294.2010.00003.x ↗
14. Open questions on physical chemistry of crystal growth from congruent melts10.1038/s42004-021-00571-6 ↗
15. Method to estimate crystal/liquid surface energy by dissolution of subcritical nuclei10.1016/S0022-3093(00)00335-5 ↗
16. Nucleation time-lag from nucleation and growth experiments in deeply undercooled glass-forming liquids10.1016/j.jnoncrysol.2008.05.011 ↗
17. Crystallization of glass-forming liquids: thermodynamic driving force10.1016/j.jnoncrysol.2016.07.005 ↗
18. Crystallization kinetics of atomic crystals revealed by a single-shot and single-particle X-ray diffraction experiment10.1073/pnas.2111747118 ↗
19. DFT in a nutshell10.1002/qua.24259 ↗
20. Crystal nucleation in metallic alloys using x-ray radiography and machine learning10.1126/sciadv.aar4004 ↗
21. Predicting glass transition temperatures using neural networks10.1016/j.actamat.2018.08.022 ↗
22. Machine learning for glass science and engineering: a review
23. Explainable machine learning algorithms for predicting glass transition temperatures10.1016/j.actamat.2020.01.047 ↗
24. Prediction of diffusion coefficients in fcc, bcc and hcp phases remained stable or metastable by the machine-learning methods10.1016/j.matdes.2020.109287 ↗
25. Machine learning unveils composition-property relationships in chalcogenide glasses10.1016/j.actamat.2022.118302 ↗
26. Melting temperature prediction using a graph neural network model: from ancient minerals to new materials
27. Interpretable and explainable machine learning for materials science and chemistry10.1021/accountsmr.1c00244 ↗
28. Learning matter: materials design with machine learning and atomistic simulations10.1021/accountsmr.1c00238 ↗
29. Machine learning for molecular simulations of crystal nucleation and growth10.1557/s43577-022-00407-1 ↗
30. Organic crystal structure prediction via coupled generative adversarial networks and graph convolutional networks
31. Machine learning interatomic potentials as emerging tools for materials science10.1002/adma.201902765 ↗
32. Machine-learning interatomic potentials for materials science10.1016/j.actamat.2021.116980 ↗
33. Machine learning potentials for extended systems: a perspective10.1140/epjb/s10051-021-00156-1 ↗
34. Deep potentials for materials science
35. How to validate machine-learned interatomic potentials10.1063/5.0139611 ↗
36. F.L. Thiemann, N. O’Neill, V. Kapil, A. Michaelides, C. Schran, Introduction to machine learning potentials for atomistic simulations, (2024) arXiv preprint https://doi.org/10.48550/arXiv.2410.00626.10.1088/1361-648X/ad9657 ↗
37. Machine learning interatomic potential for simulations of carbon at extreme conditions10.1103/PhysRevB.106.L180101 ↗
38. Extreme metastability of diamond and its transformation to the BC8 post-diamond phase of carbon10.1021/acs.jpclett.3c03044 ↗
39. Ab initio phase diagram and nucleation of gallium10.1038/s41467-020-16372-9 ↗
40. Competing nucleation pathways in nanocrystal formation10.1038/s41524-024-01371-x ↗
41. Machine learning-assisted MD simulation of melting in superheated AlCu validates the classical nucleation Theory10.1016/j.molliq.2023.122606 ↗
42. Two NN ML potentials of AlCu
43. How aluminum changed the world: a metallurgical revolution through technological and cultural perspectives10.1016/j.techfore.2019.03.011 ↗
44. Sanders · 2023
45. Microstructure and crystal growth direction of Al–Cu alloy10.1016/S1003-6326(15)63739-6 ↗
46. Determination of crystal growth rates during rapid solidification of polycrystalline aluminum by nano-scale spatio-temporal resolution in situ transmission electron microscopy10.1063/1.4960443 ↗
47. Atomic insights into heterogeneous nucleation and growth kinetics of Al on TiB2 particles in undercooled Al-5Ti-1B melt10.1016/j.jmst.2023.01.027 ↗
48. Nucleation of crystals in undercooled molten aluminium
49. Molecular insight into the pathway to crystallization of aluminum10.1021/ja072260n ↗
50. Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu10.1080/14786430802206482 ↗
51. Shock-induced phase transitions in metals: recrystallization of supercooled melt and melting of overheated solids10.1063/1.3686511 ↗
52. Molecular-dynamics study of solid–liquid interface migration in fcc metals10.1088/0965-0393/18/7/074002 ↗
53. Study on the liquid-solid transition and dynamic properties of Al and Zr by ab initio molecular dynamic simulation
54. Molecular dynamics analysis of crystallization in supercooled aluminum melt10.1134/S0036024412090075 ↗
55. Homogeneous crystallization of supercooled aluminum melt. A molecular dynamics study
56. Mathematical formulation of a kinetic version of Stefan problem for heterogeneous melting/crystallization of metals
57. Cooling rate dependence of solidification for liquid aluminium: a large-scale molecular dynamics simulation study10.1039/C6CP02172G ↗
58. Understanding homogeneous nucleation in solidification of aluminum by molecular dynamics simulations10.1088/1361-651X/aa9f36 ↗
59. Large-scale molecular dynamics simulations of homogeneous nucleation of pure aluminium10.3390/met9111217 ↗
60. Atomic structure evolutions and mechanisms of the crystallization pathway of liquid Al during rapid cooling10.1039/D1RA06777J ↗
61. V.I. Mazhukin, A.V. Shapranov, O.N. Koroleva, A.V. Mazhukin, Atomistic modeling of the propagation of the melting–crystallization front for metals based on the generalization of the modified transition state theory, Preprint (In Russian). 10.20948/prepr-2021-90.
62. Effects of cooling rate on the solidification process of pure metal Al: molecular dynamics simulations based on the MFPT method10.3390/met12091504 ↗
63. Deep-learning potential method to simulate shear viscosity of liquid aluminum at high temperature and high pressure by molecular dynamics10.1063/5.0036298 ↗
64. Accuracy, performance, and transferability of interparticle potentials for Al–Cu alloys: comparison of embedded atom and deep machine learning models10.1134/S1063776123120208 ↗
65. Entropy based fingerprint for local crystalline order10.1063/1.4998408 ↗
66. Gibbs · 1957 · 1
67. Nucleus formation in supersaturated system10.1515/zpch-1926-11927 ↗
68. On the theory of formation of a new phase, cavitation
69. Interfacial free energy of a liquid-solid interface: its change with curvature10.1063/1.5121026 ↗
70. Classical nucleation theory approach to two-step nucleation of crystals10.1016/j.jcrysgro.2019.125300 ↗
71. General concepts of crystallization: some recent results and possible future developments
72. Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification10.1063/1.5134461 ↗
73. Effects of glass transition and structural relaxation on crystal nucleation: theoretical description and model analysis10.3390/e22101098 ↗
74. Effect of structural relaxation on crystal nucleation in glasses10.1016/j.actamat.2020.11.014 ↗
75. Recent crucial discoveries and perspectives on crystal nucleation in supercooled liquids and oxide glasses10.1016/j.pmatsci.2023.101185 ↗
76. Crystal nucleation in supercooled atomic liquids10.1103/PhysRevLett.132.206102 ↗
77. Molecular simulation approaches to study crystal nucleation from solutions: theoretical considerations and computational challenges, Wiley Interdiscip10.1002/wcms.1697 ↗
78. Diffusion zone evolution around growing crystals in combeite glass10.1111/jace.19569 ↗
79. Special topic preface: nucleation—current understanding approaching 150 years after Gibbs10.1063/5.0203119 ↗
80. Christian · 1981
81. Exploring ice ic nucleation and structural relaxation in supercooled water10.1016/j.molliq.2024.125165 ↗
82. Nucleation and the solid–liquid interfacial free energy10.1557/mrs2004.265 ↗
83. Crystallization of supercooled liquids: self-consistency correction of the steady-state nucleation rate10.3390/e22050558 ↗
84. On the velocity of solidification and viscosity of super-cooled liquids10.1080/14786440009463908 ↗
85. Frenkel · 1946
86. On the relation between crystallization rate and liquid structure10.1021/j100810a009 ↗
87. Crystallization rates of a Lennard-Jones liquid10.1103/PhysRevLett.49.1496 ↗
88. Crystallization of FCC (111) and (100) crystal-melt interfaces: a comparison by molecular dynamics for the Lennard-Jones system10.1063/1.455254 ↗
89. Defect-mediated crystal growth from deeply undercooled melts10.1016/j.commatsci.2021.110861 ↗
90. The mechanism of the ultrafast crystal growth of pure metals from their melts10.1038/s41563-018-0174-6 ↗
91. Local non-equilibrium effect on the growth kinetics of crystals10.1016/j.actamat.2019.02.018 ↗
92. Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon10.1098/rsta.2020.0320 ↗
93. Crystal growth in deeply undercooled Ni50Al50: signature of the ordering sequence at the interface10.1063/5.0049373 ↗
94. Kinetics of rapid growth and melting of Al50Ni50 alloying crystals: phase field theory versus atomistic simulations revisited10.1088/1361-648X/ac9a1c ↗
95. Fast crystal growth in deeply undercooled ZrTi melts10.1063/5.0186597 ↗
96. Rate of nucleation in condensed systems10.1063/1.1747055 ↗
97. Interpretation of experimental measurements of transient nucleation
98. Crystal growth and classical nucleation theory10.1016/S1631-0748(02)01433-9 ↗
99. Kinetics of crystalline nuclei growth in glassy systems10.1039/C7CP00879A ↗
100. Deep potentials for materials science