{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T13:28:08Z","timestamp":1786368488468,"version":"build-2736575974"},"reference-count":73,"publisher":"American Chemical Society (ACS)","issue":"31","license":[{"start":{"date-parts":[[2026,7,28]],"date-time":"2026-07-28T00:00:00Z","timestamp":1785196800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,7,28]],"date-time":"2026-07-28T00:00:00Z","timestamp":1785196800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,7,28]],"date-time":"2026-07-28T00:00:00Z","timestamp":1785196800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100007219","name":"Natural Science Foundation of Shanghai Municipality","doi-asserted-by":"publisher","award":["23ZR1418200"],"award-info":[{"award-number":["23ZR1418200"]}],"id":[{"id":"10.13039\/100007219","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005230","name":"Natural Science Foundation of Chongqing Municipality","doi-asserted-by":"publisher","award":["CSTB2023NSCQ-MSX0616"],"award-info":[{"award-number":["CSTB2023NSCQ-MSX0616"]}],"id":[{"id":"10.13039\/501100005230","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003395","name":"Shanghai Municipal Education Commission","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003395","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003399","name":"Science and Technology Commission of Shanghai Municipality","doi-asserted-by":"publisher","award":["25511102400"],"award-info":[{"award-number":["25511102400"]}],"id":[{"id":"10.13039\/501100003399","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012226","name":"Fundamental Research Funds for the Central Universities","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100012226","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21703158"],"award-info":[{"award-number":["21703158"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21873073"],"award-info":[{"award-number":["21873073"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22273023"],"award-info":[{"award-number":["22273023"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["92477103"],"award-info":[{"award-number":["92477103"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004731","name":"Natural Science Foundation of Zhejiang Province","doi-asserted-by":"publisher","award":["LMS26B030003"],"award-info":[{"award-number":["LMS26B030003"]}],"id":[{"id":"10.13039\/501100004731","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Shanghai Frontiers Science Center of Molecule Intelligent Syntheses"},{"name":"Shanghai Future Discipline Program"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,10]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Due to its characteristics of high electron mobility, moderate band gap, excellent radiation resistance, and high-frequency performance, gallium arsenide (GaAs) is widely used as an important semiconductor material in microelectronics and optoelectronics. Here, we systematically investigated the crystallization mechanism of GaAs by machine learning molecular dynamics simulation. By combining unbiased molecular dynamics simulations with deep neural network potentials, the melting temperature of GaAs crystals was predicted, revealing the crystallization mechanism and phase competition rules. The results show that under undercooling conditions, the cubic zinc blende (ZB) phase has a slower crystallization rate than hexagonal wurtzite (WZ), and its excellent thermodynamic stability makes it the dominant phase in the crystallization process. These factors ultimately determine that a GaAs melt forms a mixed crystal mainly composed of the ZB phase. Ga and As atoms cooperatively complete the lattice arrangement at the solid\u2013liquid interface, and the short-range order is the core driving force for rapid crystal growth. Thus, the microscopic mechanism of the solid\u2013liquid phase transition of GaAs has been probed by applying atomic-scale simulation methods, providing theoretical support for the design, preparation, and performance control of semiconductor materials.<\/jats:p>","DOI":"10.1021\/acs.inorgchem.6c02471","type":"journal-article","created":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T13:12:06Z","timestamp":1785849126000},"page":"18137-18148","source":"Crossref","is-referenced-by-count":0,"title":["Revealing\nCrystallization Mechanism of Gallium Arsenide\nby Machine Learning Molecular Dynamics Simulation"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-0003-8420","authenticated-orcid":true,"given":"Hongbin","family":"Zhang","sequence":"first","affiliation":[{"name":"Wenzhou University , , ,","place":["Wenzhou, China, 325035"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zijun","family":"Meng","sequence":"additional","affiliation":[{"name":"Wenzhou University , , ,","place":["Wenzhou, China, 325035"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Haichao","family":"Li","sequence":"additional","affiliation":[{"name":"Wenzhou University , , ,","place":["Wenzhou, China, 325035"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Senze","family":"Gu","sequence":"additional","affiliation":[{"name":"Wenzhou University , , ,","place":["Wenzhou, China, 325035"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mengru","family":"Huang","sequence":"additional","affiliation":[{"name":"Wenzhou University , , ,","place":["Wenzhou, China, 325035"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0455-3839","authenticated-orcid":true,"given":"Lina","family":"Xu","sequence":"additional","affiliation":[{"name":"Wenzhou University , , ,","place":["Wenzhou, China, 325035"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongping","family":"Xiao","sequence":"additional","affiliation":[{"name":"Wenzhou University , , ,","place":["Wenzhou, China, 325035"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8945-6973","authenticated-orcid":true,"given":"Hezhu","family":"Shao","sequence":"additional","affiliation":[{"name":"Wenzhou University , , ,","place":["Wenzhou, China, 325035"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4199-8175","authenticated-orcid":true,"given":"Xiao","family":"He","sequence":"additional","affiliation":[{"name":"East China Normal University , , ,","place":["Shanghai, China, 200062"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6817-3790","authenticated-orcid":true,"given":"Guoyong","family":"Fang","sequence":"additional","affiliation":[{"name":"Wenzhou University , , ,","place":["Wenzhou, China, 325035"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,28]]},"reference":[{"key":"2026081008104101200_cit1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aaz8541","article-title":"Semiconductor Quantum Dots: Technological\nProgress and Future Challenges","volume":"373","author":"Garci\u0301a de Arquer","year":"2021","journal-title":"Science"},{"key":"2026081008104101200_cit2","doi-asserted-by":"publisher","first-page":"4288","DOI":"10.1039\/D2TC04816G","article-title":"Novel Semiconductor Materials for Advanced Supercapacitor","volume":"11","author":"Liang","year":"2023","journal-title":"J. Mater. Chem. C"},{"key":"2026081008104101200_cit3","doi-asserted-by":"publisher","DOI":"10.1007\/s11432-024-4033-8","article-title":"Two-Dimensional\nMaterials for Future Information Technology: Status and Prospects","volume":"67","author":"Qiu","year":"2024","journal-title":"Sci. China Inf. Sci."},{"key":"2026081008104101200_cit4","doi-asserted-by":"publisher","first-page":"1071","DOI":"10.1360\/N092014-00304","article-title":"Carbon Based Nanoelectronics:\nMaterials and Devices","volume":"44","author":"Peng","year":"2014","journal-title":"Sci. Sin. Technol."},{"key":"2026081008104101200_cit5","doi-asserted-by":"publisher","first-page":"148","DOI":"10.54097\/pj6few58","article-title":"Applications\nof 2D Semiconductor Materials in Electronics and Optoelectronics","volume":"87","author":"Luo","year":"2024","journal-title":"Highlights Sci. Eng. Technol."},{"key":"2026081008104101200_cit6","doi-asserted-by":"publisher","first-page":"1106","DOI":"10.1039\/D4MH01466A","article-title":"Flexible Silicon\nfor High-Performance Photovoltaics, Photodetectors and Bio-Interfaced\nElectronics","volume":"12","author":"Wang","year":"2025","journal-title":"Mater. Horiz."},{"key":"2026081008104101200_cit7","doi-asserted-by":"crossref","unstructured":"Talukdar, S.; Dhar, R. S.\n          A Study of\nNanomaterials Application for Future Energy Storage Devices. In  Lecture Notes in Electrical Engineering; Springer Nature: Singapore, 2022; pp 101\u2013111. 10.1007\/978-981-16-7274-3_8.","DOI":"10.1007\/978-981-16-7274-3_8"},{"key":"2026081008104101200_cit8","first-page":"62","article-title":"Nano-Semiconductor\nMaterials in Photo-electronic Fields","volume":"16","author":"Niu","year":"2002","journal-title":"Mater.\nRev."},{"key":"2026081008104101200_cit9","doi-asserted-by":"publisher","DOI":"10.1088\/1361-6528\/ab62c9","article-title":"Nanoscale\nElectrical Analyses of Axial-Junction\nGaAsP Nanowires for Solar Cell Applications","volume":"31","author":"Saket","year":"2020","journal-title":"Nanotechnology"},{"key":"2026081008104101200_cit10","doi-asserted-by":"publisher","first-page":"1177","DOI":"10.1177\/09540083221111320","article-title":"Towards Synchronously\nImproving Dielectric Performance and Thermal Conductivity in Ni\/PVDF\nby Tailoring Core-Shell Structured Ni@NiO Particles","volume":"34","author":"Peng","year":"2022","journal-title":"High Performance Polym."},{"key":"2026081008104101200_cit11","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1109\/MNANO.2018.2814084","article-title":"Polymer Nanocomposites in High-Voltage Insulation: The Dielectric\nCharacteristics of Doped Polypropylene","volume":"12","author":"Chi","year":"2018","journal-title":"IEEE\nNanotechnol. Mag."},{"key":"2026081008104101200_cit12","doi-asserted-by":"publisher","first-page":"25868","DOI":"10.1016\/j.ceramint.2023.05.134","article-title":"Enhanced Energy\nStorage Performances of Nanocomposites with Elaborate PN Junction\nin Core-Shell Structured Nanofillers","volume":"49","author":"Yan","year":"2023","journal-title":"Ceram.\nInt."},{"key":"2026081008104101200_cit13","doi-asserted-by":"publisher","DOI":"10.1002\/adom.202100165","article-title":"Gallium\nArsenide-Based Active Antennas for Optical Communication Photodetection\nwith Robustness to Voltage and Temperature","volume":"9","author":"Lin","year":"2021","journal-title":"Adv. Opt. Mater."},{"key":"2026081008104101200_cit14","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-022-24239-w","article-title":"First-Principles Investigation of\nPolytypic Defects in InP","volume":"12","author":"Vedel","year":"2022","journal-title":"Sci. Rep."},{"key":"2026081008104101200_cit15","doi-asserted-by":"publisher","DOI":"10.3390\/nano10020340","article-title":"Structural\nFeatures and Photoelectric Properties of Si-Doped GaAs under Gamma\nIrradiation","volume":"10","author":"Shen","year":"2020","journal-title":"Nanomaterials"},{"key":"2026081008104101200_cit16","doi-asserted-by":"publisher","first-page":"3258","DOI":"10.1103\/PhysRevB.28.3258","article-title":"Structural Properties\nof III-V Zinc Blende Semiconductors\nunder Pressure","volume":"28","author":"Froyen","year":"1983","journal-title":"Phys. Rev. B"},{"key":"2026081008104101200_cit17","doi-asserted-by":"crossref","DOI":"10.5772\/67572","article-title":"Heteroepitaxy\nof III-V Zinc Blende Semiconductors on Nanopatterned Substrates in\nNanoscaled Films and Layers","volume-title":"Nanostructured\nFilms and Layers","author":"Riedl","year":"2017"},{"key":"2026081008104101200_cit18","doi-asserted-by":"crossref","unstructured":"Blakemore, J. S.\n          \n          Materials Requirements\nfor GaAs for Optoelectronic Applications; SPIE LASE; SPIE, 1984; pp 14\u201321.","DOI":"10.1117\/12.939451"},{"key":"2026081008104101200_cit19","doi-asserted-by":"publisher","first-page":"5815","DOI":"10.1063\/1.1368156","article-title":"Band Parameters\nfor III-V Compound\nSemiconductors and Their Alloys","volume":"89","author":"Vurgaftman","year":"2001","journal-title":"J. Appl. Phys."},{"key":"2026081008104101200_cit20","doi-asserted-by":"crossref","unstructured":"Menchin, F.; Serenelli, L.; Martini, L.; Albano, A.; Mangiapane, P.; Salza, E.\n          Transparent WOx Window Layers for\nSilicon-Based Heterojunction Solar Cells; 2019 IEEE 46th\nPhotovoltaic Specialists Conference IEEE, 2019; pp 2699\u20132701.","DOI":"10.1109\/PVSC40753.2019.8980805"},{"key":"2026081008104101200_cit21","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.83.125307","article-title":"Determination\nof the Band Gap and the Split-Off Band\nin Wurtzite GaAs Using Raman and Photoluminescence Excitation Spectroscopy","volume":"83","author":"Ketterer","year":"2011","journal-title":"Phys. Rev. B"},{"key":"2026081008104101200_cit22","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.95.215505","article-title":"Observation of a Wurtzite Form of\nGallium Arsenide","volume":"95","author":"McMahon","year":"2005","journal-title":"Phys. Rev. Lett."},{"key":"2026081008104101200_cit23","doi-asserted-by":"publisher","first-page":"7270","DOI":"10.1002\/er.6310","article-title":"Theoretical\nStudy on the Optoelectronic Properties of GaAs Nanostructures with\nAl Component Gradient Change","volume":"45","author":"Sun","year":"2021","journal-title":"Int. J. Energy\nRes."},{"key":"2026081008104101200_cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.surfin.2023.103792","article-title":"Theoretical\nInvestigation of the\nGrowth of GaAs on Si(001), Si(110), Si(111), Si(113) and Si(331)","volume":"44","author":"Alanis","year":"2024","journal-title":"Surf. Interfaces"},{"key":"2026081008104101200_cit25","doi-asserted-by":"publisher","DOI":"10.1155\/2021\/9946329","article-title":"First-Principles Study\non the Elastic Constants and Structural and Mechanical Properties\nof 30\u00b0 Partial Dislocation in GaAs","volume":"2021","author":"Zhang","year":"2021","journal-title":"Adv.\nMater. Sci. Eng."},{"key":"2026081008104101200_cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2022.118480","article-title":"Impact of Radiation-Induced\nPoint Defects on Thermal Carrier Decay Processes in GaAs","volume":"242","author":"Singh","year":"2023","journal-title":"Acta Mater."},{"key":"2026081008104101200_cit27","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.5.073802","article-title":"Reduction\nof Bright\nExciton Lifetimes by Radiation-Induced Disorder","volume":"5","author":"Singh","year":"2021","journal-title":"Phys. Rev. Mater."},{"key":"2026081008104101200_cit28","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.106.245201","article-title":"High-Field Transport\nand Hot-Electron Noise in GaAs from First-Principles Calculations:\nRole of Two-Phonon Scattering","volume":"106","author":"Cheng","year":"2022","journal-title":"Phys. Rev. B"},{"key":"2026081008104101200_cit29","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.107.205201","article-title":"Transport and Noise\nof Hot Electrons in GaAs Using\na Semianalytical Model of Two-Phonon Polar Optical Phonon Scattering","volume":"107","author":"Sun","year":"2023","journal-title":"Phys. Rev. B"},{"key":"2026081008104101200_cit30","doi-asserted-by":"publisher","DOI":"10.1103\/2416-zvrp","article-title":"The Impact\nof Interfacial Chemistry on the Band Offset of GaAs\/Ga2O3 Heterostructures","volume":"10","author":"Apergi","year":"2026","journal-title":"Phys. Rev.\nMater."},{"key":"2026081008104101200_cit31","doi-asserted-by":"publisher","DOI":"10.3390\/cryst13121659","article-title":"Decision Tree-Supported\nAnalysis of Gallium Arsenide Growth Using the LEC Method","volume":"13","author":"Tang","year":"2023","journal-title":"Crystals"},{"key":"2026081008104101200_cit32","doi-asserted-by":"publisher","DOI":"10.3390\/cryst13040613","article-title":"Study of Nitridation Effect on Structural, Morphological,\nand Optical Properties of GaAs Film Growth on Silicon Substrates via\nClose Space Vapor Transport Technique","volume":"13","author":"Valdez-Torija","year":"2023","journal-title":"Crystals"},{"key":"2026081008104101200_cit33","doi-asserted-by":"publisher","DOI":"10.1063\/1.4926494","article-title":"Te-Doping of Self-Catalyzed GaAs\nNanowires","volume":"107","author":"Suomalainen","year":"2015","journal-title":"Appl. Phys. Lett."},{"key":"2026081008104101200_cit34","doi-asserted-by":"publisher","first-page":"56","DOI":"10.1039\/D1FD00089F","article-title":"Multiple Pathways in NaCl Homogeneous Crystal Nucleation","volume":"235","author":"Finney","year":"2022","journal-title":"Faraday Discuss."},{"key":"2026081008104101200_cit35","doi-asserted-by":"publisher","first-page":"8759","DOI":"10.1039\/b923306g","article-title":"Structure, Dynamics\nand Vibrational Spectrum of Supercritical CO2\/H2O Mixtures from Ab Initio Molecular Dynamics as a Function of Water\nCluster Formation","volume":"12","author":"Glezakou","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026081008104101200_cit36","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/26\/15\/155101","article-title":"The Crystallization\nProcess of Liquid Vanadium Studied by Ab Initio Molecular Dynamics","volume":"26","author":"Debela","year":"2014","journal-title":"J. Phys.: Condens. Matter"},{"key":"2026081008104101200_cit37","doi-asserted-by":"publisher","DOI":"10.1002\/smll.202403520","article-title":"Hetero and Homo Metal\nExchange of Au25(SR)18\u2013 and Ag25(SR)18\u2013 Clusters with Metal-Thiolate Complexes:\nAb Initio Molecular Dynamics Simulation Studies","volume":"20","author":"Liu","year":"2024","journal-title":"Small"},{"key":"2026081008104101200_cit38","doi-asserted-by":"publisher","first-page":"8625","DOI":"10.1021\/acs.inorgchem.4c00010","article-title":"Mechanism Insight into Metal Exchange\nbetween Au25(SR)18\u2013\/Ag25(SR)18\u2013 Clusters and Metal Ions from Ab Initio Molecular\nDynamics Simulations","volume":"63","author":"Liu","year":"2024","journal-title":"Inorg. Chem."},{"issue":"18","key":"2026081008104101200_cit39","doi-asserted-by":"publisher","first-page":"11390","DOI":"10.1039\/C7CP00428A","article-title":"Insights into\nWater-Mediated Ion Clustering in Aqueous CaSO4 Solutions:\nPre-Nucleation Cluster Characteristics Studied by Ab Initio Calculations\nand Molecular Dynamics Simulations","volume":"19","author":"Li","year":"2017","journal-title":"Phys. Chem.\nChem. Phys."},{"key":"2026081008104101200_cit40","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.121.265701","article-title":"Silicon Liquid Structure and Crystal Nucleation from\nAb Initio Deep Metadynamics","volume":"121","author":"Bonati","year":"2018","journal-title":"Phys. Rev. Lett."},{"key":"2026081008104101200_cit41","doi-asserted-by":"publisher","first-page":"8225","DOI":"10.1021\/acs.jpca.2c06355","article-title":"Formation\nMechanism of Odd- and Even-Numbered Hydrogen Cluster Cations Using\nthe Direct Ab Initio Molecular Dynamics Approach","volume":"126","author":"Tachikawa","year":"2022","journal-title":"J. Phys. Chem. A"},{"key":"2026081008104101200_cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.4966192","article-title":"Perspective:\nMachine Learning Potentials for Atomistic Simulations","volume":"145","author":"Behler","year":"2016","journal-title":"J. Chem. Phys."},{"key":"2026081008104101200_cit43","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.98.146401","article-title":"Generalized\nNeural-Network Representation of High-Dimensional\nPotential-Energy Surfaces","volume":"98","author":"Behler","year":"2007","journal-title":"Phys. Rev. Lett."},{"key":"2026081008104101200_cit44","doi-asserted-by":"publisher","first-page":"178","DOI":"10.1016\/j.cpc.2018.03.016","article-title":"DeePMD-kit: A Deep\nLearning Package for Many-Body Potential Energy Representation and\nMolecular Dynamics","volume":"228","author":"Wang","year":"2018","journal-title":"Comput. Phys. Commun."},{"key":"2026081008104101200_cit45","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.120.143001","article-title":"Deep Potential Molecular Dynamics: A Scalable\nModel with the Accuracy of Quantum Mechanics","volume":"120","author":"Zhang","year":"2018","journal-title":"Phys. Rev. Lett."},{"key":"2026081008104101200_cit46","doi-asserted-by":"publisher","first-page":"1074","DOI":"10.1002\/qua.24836","article-title":"Adaptive Machine\nLearning Framework to Accelerate Ab\nInitio Molecular Dynamics","volume":"115","author":"Botu","year":"2015","journal-title":"Int. J. Quantum Chem."},{"key":"2026081008104101200_cit47","doi-asserted-by":"publisher","first-page":"113","DOI":"10.1016\/j.jmst.2020.01.067","article-title":"Machine Learning in\nMaterials Genome Initiative: A Review","volume":"57","author":"Liu","year":"2020","journal-title":"J. Mater.\nSci. Technol."},{"key":"2026081008104101200_cit48","doi-asserted-by":"publisher","first-page":"19560","DOI":"10.1039\/D2TA02610D","article-title":"Towards Predictive Design of Electrolyte\nSolutions by Accelerating Ab Initio Simulation with Neural Networks","volume":"10","author":"Zhang","year":"2022","journal-title":"J. Mater. Chem. A"},{"key":"2026081008104101200_cit49","doi-asserted-by":"publisher","first-page":"921","DOI":"10.1126\/science.abd7716","article-title":"Reactive Uptake of N2O5 by Atmospheric\nAerosol Is Dominated by Interfacial Processes","volume":"371","author":"Galib","year":"2021","journal-title":"Science"},{"key":"2026081008104101200_cit50","doi-asserted-by":"publisher","first-page":"178","DOI":"10.1016\/j.jmst.2020.12.010","article-title":"Accelerating Materials Discovery\nUsing Machine Learning","volume":"79","author":"Juan","year":"2021","journal-title":"J. Mater. Sci. Technol."},{"key":"2026081008104101200_cit51","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-16372-9","article-title":"Ab Initio\nPhase Diagram and Nucleation of Gallium","volume":"11","author":"Niu","year":"2020","journal-title":"Nat.\nCommun."},{"key":"2026081008104101200_cit52","doi-asserted-by":"publisher","first-page":"143","DOI":"10.1016\/j.cattod.2021.03.018","article-title":"Using Metadynamics\nto Build Neural Network Potentials for Reactive Events: The Case of\nUrea Decomposition in Water","volume":"387","author":"Yang","year":"2022","journal-title":"Catal. Today"},{"key":"2026081008104101200_cit53","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.127.080603","article-title":"Liquid-Liquid\nCritical Point in Phosphorus","volume":"127","author":"Yang","year":"2021","journal-title":"Phys. Rev. Lett."},{"key":"2026081008104101200_cit54","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.126.236001","article-title":"Phase Diagram of a\nDeep Potential Water Model","volume":"126","author":"Zhang","year":"2021","journal-title":"Phys. Rev. Lett."},{"key":"2026081008104101200_cit55","doi-asserted-by":"publisher","DOI":"10.3390\/en16186689","article-title":"Technology and Applications\nof Wide Bandgap Semiconductor Materials: Current State and Future\nTrends","volume":"16","author":"Chaudhary","year":"2023","journal-title":"Energies"},{"key":"2026081008104101200_cit56","doi-asserted-by":"publisher","first-page":"5348","DOI":"10.1073\/pnas.1803919115","article-title":"Molecular\nDynamics Simulations of Liquid Silica Crystallization","volume":"115","author":"Niu","year":"2018","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"2026081008104101200_cit57","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.122.245501","article-title":"Temperature\nDependence of Homogeneous\nNucleation in Ice","volume":"122","author":"Niu","year":"2019","journal-title":"Phys. Rev. Lett."},{"key":"2026081008104101200_cit58","doi-asserted-by":"publisher","first-page":"23","DOI":"10.1016\/j.jmst.2023.09.059","article-title":"Unveiling the Crystallization\nMechanism of Cadmium Selenide via Molecular Dynamics Simulation with\nMachine-Learning-Based Deep Potential","volume":"185","author":"Zhang","year":"2024","journal-title":"J. Mater.\nSci. Technol."},{"issue":"5","key":"2026081008104101200_cit59","doi-asserted-by":"publisher","first-page":"3109","DOI":"10.1103\/PhysRevB.49.3109","article-title":"Melting\nLine of\nAluminum from Simulations of Coexisting Phases","volume":"49","author":"Morris","year":"1994","journal-title":"Phys. Rev. B"},{"key":"2026081008104101200_cit60","doi-asserted-by":"publisher","first-page":"79","DOI":"10.1016\/0039-6028(94)90214-3","article-title":"Nucleation\nand Growth Kinetics of GaAs during Molecular Beam Epitaxy","volume":"314","author":"Karpov","year":"1994","journal-title":"Surf. Sci."},{"key":"2026081008104101200_cit61","doi-asserted-by":"publisher","DOI":"10.1016\/j.jenvman.2024.120049","article-title":"Study on the Behavior\nof Clusters in the Physical Recovery of GaAs Scrap","volume":"352","author":"Yu","year":"2024","journal-title":"J. Environ. Manage."},{"key":"2026081008104101200_cit62","doi-asserted-by":"publisher","DOI":"10.1016\/j.mssp.2020.105622","article-title":"Study on the\np-Type\nOhmic Contact in GaAs-Based Laser Diode","volume":"124","author":"Lin","year":"2021","journal-title":"Mater.\nSci. Semicond. Process."},{"key":"2026081008104101200_cit63","doi-asserted-by":"publisher","first-page":"5717","DOI":"10.1021\/acs.jctc.3c01320","article-title":"Machine-Learning Based Interatomic\nPotentials for Group IIB to VIA Semiconductors: Toward a Universal\nModel","volume":"20","author":"Liu","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"2026081008104101200_cit64","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2021.108171","article-title":"LAMMPS\n- A Flexible Simulation Tool for Particle-Based Materials Modeling\nat the Atomic, Meso, and Continuum Scales","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput.\nPhys. Commun."},{"key":"2026081008104101200_cit65","doi-asserted-by":"publisher","DOI":"10.7567\/APEX.9.115501","article-title":"Epitaxial Growth of Monolayer MoSe2 on GaAs","volume":"9","author":"Onomitsu","year":"2016","journal-title":"Appl. Phys. Express"},{"key":"2026081008104101200_cit66","doi-asserted-by":"publisher","first-page":"1761","DOI":"10.7498\/aps.52.1761","article-title":"Study of Optical Properties\nin GaAs1\u2013xSbx\/GaAs Single Quantum Wells","volume":"52","author":"Luo","year":"2003","journal-title":"Acta Phys. Sin."},{"key":"2026081008104101200_cit67","doi-asserted-by":"publisher","DOI":"10.1088\/0268-1242\/30\/9\/094005","article-title":"Optical Properties of GaAsBi\/GaAs\nQuantum Wells: Photoreflectance, Photoluminescence and Time-Resolved\nPhotoluminescence Study","volume":"30","author":"Kopaczek","year":"2015","journal-title":"Semicond. Sci. Technol."},{"key":"2026081008104101200_cit68","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2022.111684","article-title":"Melting\nTemperature Prediction via First Principles and Deep Learning","volume":"214","author":"Hong","year":"2022","journal-title":"Comput. Mater. Sci."},{"key":"2026081008104101200_cit69","doi-asserted-by":"publisher","first-page":"13","DOI":"10.1016\/j.cpc.2016.04.001","article-title":"Global Transition Path Search for\nDislocation Formation\nin Ge on Si(001)","volume":"205","author":"Maras","year":"2016","journal-title":"Comput. Phys. Commun."},{"key":"2026081008104101200_cit70","doi-asserted-by":"publisher","first-page":"613","DOI":"10.1016\/0022-0248(86)90359-3","article-title":"GaAs\/(GaAl)As LOC\nLasers Grown by MOCVD","volume":"77","author":"Glew","year":"1986","journal-title":"J. Cryst. Growth"},{"key":"2026081008104101200_cit71","doi-asserted-by":"publisher","first-page":"707","DOI":"10.1016\/0038-1098(87)90721-6","article-title":"The Excitonic\nProperties and Temperature Behaviour of the Photoluminescence from\nGaAs-GaAlAs Multiple Quantum Well Structures","volume":"61","author":"Zhongying","year":"1987","journal-title":"Solid State Commun."},{"key":"2026081008104101200_cit72","doi-asserted-by":"publisher","first-page":"27510","DOI":"10.1039\/D4CP03101F","article-title":"Magneto-Optical\nProperties of Heavily\nFe-Doped GaAs: A Density Functional Approach","volume":"26","author":"Zarpellon","year":"2024","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026081008104101200_cit73","doi-asserted-by":"publisher","DOI":"10.1063\/1.5020188","article-title":"First-Principles Study\nof Structural, Electronic, and Optical Properties of Surface Defects\nin GaAs(001)-\u03b22(2 \u00d7 4)","volume":"8","author":"Bacuyag","year":"2018","journal-title":"AIP Adv."}],"container-title":["Inorganic Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.inorgchem.6c02471","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/inocaj\/article-pdf\/65\/31\/18137\/66304759\/acs.inorgchem.6c02471.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/inocaj\/article-pdf\/65\/31\/18137\/66304759\/acs.inorgchem.6c02471.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T12:30:13Z","timestamp":1786365013000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/inocaj\/article\/65\/31\/18137\/5235339\/Revealing-Crystallization-Mechanism-of-Gallium"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,28]]},"references-count":73,"journal-issue":{"issue":"31","published-online":{"date-parts":[[2026,7,28]]},"published-print":{"date-parts":[[2026,8,10]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.inorgchem.6c02471","relation":{},"ISSN":["0020-1669","1520-510X"],"issn-type":[{"value":"0020-1669","type":"print"},{"value":"1520-510X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,28]]}}}