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| 1 | Machine-learned interatomic potentials by active learning:amorphous and liquid hafnium dioxide显示文摘We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential(GAP).Our active learning scheme consists of an unsupervised machine learning(ML)scheme coupled with a Bayesian optimization technique that evaluates the GAP model.We apply this scheme to a Hafnium dioxide(HfO2)dataset generated from a“melt-quench”ab initio molecular dynamics(AIMD)protocol.Our results show that the active learning scheme,with no prior knowledge of the dataset,is able to extract a configuration that reaches the required energy fit tolerance.Further,molecular dynamics(MD)simulations performed using this active learned GAP model on 6144 atom systems of amorphous and liquid state elucidate the structural properties of HfO2 with near ab initio precision and quench rates(i.e.,1.0 K/ps)not accessible via AIMD.The melt and amorphous X-ray structural factors generated from our simulation are in good agreement with experiment.In addition,the calculated diffusion constants are in good agreement with previous ab initio studies. | Ganesh Sivaraman Anand Narayanan Krishnamoorthy Matthias Baur Christian Holm Marius Stan Gábor Csányi Chris Benmore Álvaro Vázquez-Mayagoitia | 2020 | npj Computational Materials2020，，1： | 10 |
| 2 | A review:applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials显示文摘Complex microstructure changes occur in nuclear fuel and structural materials due to the extreme environments of intense irradiation and high temperature.This paper evaluates the role of the phase field method in predicting the microstructure evolution of irradiated nuclear materials and the impact on their mechanical,thermal,and magnetic properties.The paper starts with an overview of the important physical mechanisms of defect evolution and the significant gaps in simulating microstructure evolution in irradiated nuclear materials.Then,the phase field method is introduced as a powerful and predictive tool and its applications to microstructure and property evolution in irradiated nuclear materials are reviewed.The review shows that(1)Phase field models can correctly describe important phenomena such as spatial-dependent generation,migration,and recombination of defects,radiation-induced dissolution,the Soret effect,strong interfacial energy anisotropy,and elastic interaction;(2)The phase field method can qualitatively and quantitatively simulate two-dimensional and three-dimensional microstructure evolution,including radiation-induced segregation,second phase nucleation,void migration,void and gas bubble superlattice formation,interstitial loop evolution,hydrate formation,and grain growth,and(3)The Phase field method correctly predicts the relationships between microstructures and properties.The final section is dedicated to a discussion of the strengths and limitations of the phase field method,as applied to irradiation effects in nuclear materials. | Yulan Li Shenyang Hu Xin Sun Marius Stan | 2017 | npj Computational Materials2017，，1： | 6 |
| 3 | The Evaluation and Treatment of Graves Ophthalmopathy显示文摘 | Marius N. Stan James A. Garrity Rebecca S. Bahn | 2012 | Medical Clinics of North America2012，，2： | 1 |
| 4 | Highly luminescent europium and terbium complexes based on succinimide and N-hydroxysuccinimide显示文摘The preparation of two highly luminescent europium(III) and terbium(III) complexes with succinimide(SI) and N-hydroxysuccinimide(NHSI) were reported,which were further investigated through elemental chemical analysis,thermal analysis,FT-IR,powder X-ray diffraction,SEM and fluorescence spectroscopy.Data collected through these analysis revealed the formation of the Eu(III) and Tb(III) complexes with the above mentioned ligands at a metal to ligand(M:L) molar ratio of 1:3.Interesting conclusions regarding the efficient sensitization through the coordination site of the lanthanide luminescent centers were retained from the photoluminescent spectra investigation.Strong luminescence emission was observed in case of Eu(III)-SI and Tb(III)-NHSI complexes while the corresponding Eu(III)-NHSI and Tb(III)-SI complexes exhibited no photo luminescent properties.Newly obtained luminescent lanthanide complexes may be of particular interest for various applications in optoelectronics. | Corneliu Sergiu Stan Ioan Rosca Daniel Sutiman Marius Sebastian Secula | 2012 | Journal of Rare Earths2012，30，5： | 0 |
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