Structural Dynamics-Us最新文献_第3页

Phase field crystal models with applications to laser deposition: A review. 应用于激光沉积的相场晶体模型：综述。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2024-01-31 eCollection Date: 2024-01-01 DOI: 10.1063/4.0000226

Duncan Burns, Nikolas Provatas, Martin Grant

{"title":"Phase field crystal models with applications to laser deposition: A review.","authors":"Duncan Burns, Nikolas Provatas, Martin Grant","doi":"10.1063/4.0000226","DOIUrl":"10.1063/4.0000226","url":null,"abstract":"In this article, we address the application of phase field crystal (PFC) theory, a hybrid atomistic-continuum approach, for modeling nanostructure kinetics encountered in laser deposition. We first provide an overview of the PFC methodology, highlighting recent advances to incorporate phononic and heat transport mechanisms. To simulate laser heating, energy is deposited onto a number of polycrystalline, two-dimensional samples through the application of initial stochastic fluctuations. We first demonstrate the ability of the model to simulate plasticity and recrystallization events that follow laser heating in the isothermal limit. Importantly, we also show that sufficient kinetic energy can cause voiding, which serves to suppress shock propagation. We subsequently employ a newly developed thermo-density PFC theory, coined thermal field crystal (TFC), to investigate laser heating of polycrystalline samples under non-isothermal conditions. We observe that the latent heat of transition associated with ordering can lead to long lasting metastable structures and defects, with a healing rate linked to the thermal diffusion. Finally, we illustrate that the lattice temperature simulated by the TFC model is in qualitative agreement with predictions of conventional electron-phonon two-temperature models. We expect that our new TFC formalism can be useful for predicting transient structures that result from rapid laser heating and re-solidification processes.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":"11 1","pages":"014101"},"PeriodicalIF":2.8,"publicationDate":"2024-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10869171/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139742323","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Relativistic ultrafast electron diffraction at high repetition rates. 高重复率的相对论超快电子衍射。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2023-12-04 eCollection Date: 2023-11-01 DOI: 10.1063/4.0000203

K M Siddiqui, D B Durham, F Cropp, F Ji, S Paiagua, C Ophus, N C Andresen, L Jin, J Wu, S Wang, X Zhang, W You, M Murnane, M Centurion, X Wang, D S Slaughter, R A Kaindl, P Musumeci, A M Minor, D Filippetto

{"title":"Relativistic ultrafast electron diffraction at high repetition rates.","authors":"K M Siddiqui, D B Durham, F Cropp, F Ji, S Paiagua, C Ophus, N C Andresen, L Jin, J Wu, S Wang, X Zhang, W You, M Murnane, M Centurion, X Wang, D S Slaughter, R A Kaindl, P Musumeci, A M Minor, D Filippetto","doi":"10.1063/4.0000203","DOIUrl":"10.1063/4.0000203","url":null,"abstract":"The ability to resolve the dynamics of matter on its native temporal and spatial scales constitutes a key challenge and convergent theme across chemistry, biology, and materials science. The last couple of decades have witnessed ultrafast electron diffraction (UED) emerge as one of the forefront techniques with the sensitivity to resolve atomic motions. Increasingly sophisticated UED instruments are being developed that are aimed at increasing the beam brightness in order to observe structural signatures, but so far they have been limited to low average current beams. Here, we present the technical design and capabilities of the HiRES (High Repetition-rate Electron Scattering) instrument, which blends relativistic electrons and high repetition rates to achieve orders of magnitude improvement in average beam current compared to the existing state-of-the-art instruments. The setup utilizes a novel electron source to deliver femtosecond duration electron pulses at up to MHz repetition rates for UED experiments. Instrument response function of sub-500 fs is demonstrated with < 100 fs time resolution targeted in future. We provide example cases of diffraction measurements on solid-state and gas-phase samples, including both micro- and nanodiffraction (featuring 100 nm beam size) modes, which showcase the potential of the instrument for novel UED experiments.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":"10 6","pages":"064302"},"PeriodicalIF":2.8,"publicationDate":"2023-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10697722/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138499779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Photodiode-based time zero determination for ultrafast electron microscopy. 用于超快电子显微镜的基于光电二极管的时间零点测定。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2023-11-06 eCollection Date: 2023-11-01 DOI: 10.1063/4.0000218

S T Kempers, S Borrelli, E R Kieft, H A van Doorn, P H A Mutsaers, O J Luiten

引用次数: 0

A Δ-learning strategy for interpretation of spectroscopic observables. 用于解释光谱可观察性的Δ-学习策略。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2023-11-06 eCollection Date: 2023-11-01 DOI: 10.1063/4.0000215

Luke Watson, Thomas Pope, Raphael M Jay, Ambar Banerjee, Philippe Wernet, Thomas J Penfold

{"title":"A Δ-learning strategy for interpretation of spectroscopic observables.","authors":"Luke Watson, Thomas Pope, Raphael M Jay, Ambar Banerjee, Philippe Wernet, Thomas J Penfold","doi":"10.1063/4.0000215","DOIUrl":"10.1063/4.0000215","url":null,"abstract":"Accurate computations of experimental observables are essential for interpreting the high information content held within x-ray spectra. However, for complicated systems this can be difficult, a challenge compounded when dynamics becomes important owing to the large number of calculations required to capture the time-evolving observable. While machine learning architectures have been shown to represent a promising approach for rapidly predicting spectral lineshapes, achieving simultaneously accurate and sufficiently comprehensive training data is challenging. Herein, we introduce Δ-learning for x-ray spectroscopy. Instead of directly learning the structure-spectrum relationship, the Δ-model learns the structure dependent difference between a higher and lower level of theory. Consequently, once developed these models can be used to translate spectral shapes obtained from lower levels of theory to mimic those corresponding to higher levels of theory. Ultimately, this achieves accurate simulations with a much reduced computational burden as only the lower level of theory is computed, while the model can instantaneously transform this to a spectrum equivalent to a higher level of theory. Our present model, demonstrated herein, learns the difference between TDDFT(BLYP) and TDDFT(B3LYP) spectra. Its effectiveness is illustrated using simulations of Rh L3-edge spectra tracking the C-H activation of octane by a cyclopentadienyl rhodium carbonyl complex.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":"10 6","pages":"064101"},"PeriodicalIF":2.8,"publicationDate":"2023-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10629969/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71522979","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Disentangling the evolution of electrons and holes in photoexcited ZnO nanoparticles. 解开光激发ZnO纳米颗粒中电子和空穴的演化。

IF 2.3 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2023-11-03 eCollection Date: 2023-11-01 DOI: 10.1063/4.0000204

Christopher J Milne, Natalia Nagornova, Thomas Pope, Hui-Yuan Chen, Thomas Rossi, Jakub Szlachetko, Wojciech Gawelda, Alexander Britz, Tim B van Driel, Leonardo Sala, Simon Ebner, Tetsuo Katayama, Stephen H Southworth, Gilles Doumy, Anne Marie March, C Stefan Lehmann, Melanie Mucke, Denys Iablonskyi, Yoshiaki Kumagai, Gregor Knopp, Koji Motomura, Tadashi Togashi, Shigeki Owada, Makina Yabashi, Martin M Nielsen, Marek Pajek, Kiyoshi Ueda, Rafael Abela, Thomas J Penfold, Majed Chergui

{"title":"Disentangling the evolution of electrons and holes in photoexcited ZnO nanoparticles.","authors":"Christopher J Milne, Natalia Nagornova, Thomas Pope, Hui-Yuan Chen, Thomas Rossi, Jakub Szlachetko, Wojciech Gawelda, Alexander Britz, Tim B van Driel, Leonardo Sala, Simon Ebner, Tetsuo Katayama, Stephen H Southworth, Gilles Doumy, Anne Marie March, C Stefan Lehmann, Melanie Mucke, Denys Iablonskyi, Yoshiaki Kumagai, Gregor Knopp, Koji Motomura, Tadashi Togashi, Shigeki Owada, Makina Yabashi, Martin M Nielsen, Marek Pajek, Kiyoshi Ueda, Rafael Abela, Thomas J Penfold, Majed Chergui","doi":"10.1063/4.0000204","DOIUrl":"10.1063/4.0000204","url":null,"abstract":"The evolution of charge carriers in photoexcited room temperature ZnO nanoparticles in solution is investigated using ultrafast ultraviolet photoluminescence spectroscopy, ultrafast Zn K-edge absorption spectroscopy, and ab initio molecular dynamics (MD) simulations. The photoluminescence is excited at 4.66 eV, well above the band edge, and shows that electron cooling in the conduction band and exciton formation occur in <500 fs, in excellent agreement with theoretical predictions. The x-ray absorption measurements, obtained upon excitation close to the band edge at 3.49 eV, are sensitive to the migration and trapping of holes. They reveal that the 2 ps transient largely reproduces the previously reported transient obtained at 100 ps time delay in synchrotron studies. In addition, the x-ray absorption signal is found to rise in ∼1.4 ps, which we attribute to the diffusion of holes through the lattice prior to their trapping at singly charged oxygen vacancies. Indeed, the MD simulations show that impulsive trapping of holes induces an ultrafast expansion of the cage of Zn atoms in <200 fs, followed by an oscillatory response at a frequency of ∼100 cm-1, which corresponds to a phonon mode of the system involving the Zn sub-lattice.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":"10 6","pages":"064501"},"PeriodicalIF":2.3,"publicationDate":"2023-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10628992/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71522980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Non-thermal structural transformation of diamond driven by x-rays. x射线驱动下金刚石的非热结构转变。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2023-10-27 eCollection Date: 2023-09-01 DOI: 10.1063/4.0000193

Philip Heimann, Nicholas J Hartley, Ichiro Inoue, Victor Tkachenko, Andre Antoine, Fabien Dorchies, Roger Falcone, Jérôme Gaudin, Hauke Höppner, Yuichi Inubushi, Konrad J Kapcia, Hae Ja Lee, Vladimir Lipp, Paloma Martinez, Nikita Medvedev, Franz Tavella, Sven Toleikis, Makina Yabashi, Toshinori Yabuuchi, Jumpei Yamada, Beata Ziaja

{"title":"Non-thermal structural transformation of diamond driven by x-rays.","authors":"Philip Heimann, Nicholas J Hartley, Ichiro Inoue, Victor Tkachenko, Andre Antoine, Fabien Dorchies, Roger Falcone, Jérôme Gaudin, Hauke Höppner, Yuichi Inubushi, Konrad J Kapcia, Hae Ja Lee, Vladimir Lipp, Paloma Martinez, Nikita Medvedev, Franz Tavella, Sven Toleikis, Makina Yabashi, Toshinori Yabuuchi, Jumpei Yamada, Beata Ziaja","doi":"10.1063/4.0000193","DOIUrl":"https://doi.org/10.1063/4.0000193","url":null,"abstract":"Intense x-ray pulses can cause the non-thermal structural transformation of diamond. At the SACLA XFEL facility, pump x-ray pulses triggered this phase transition, and probe x-ray pulses produced diffraction patterns. Time delays were observed from 0 to 250 fs, and the x-ray dose varied from 0.9 to 8.0 eV/atom. The intensity of the (111), (220), and (311) diffraction peaks decreased with time, indicating a disordering of the crystal lattice. From a Debye-Waller analysis, the rms atomic displacements perpendicular to the (111) planes were observed to be significantly larger than those perpendicular to the (220) or (311) planes. At a long time delay of 33 ms, graphite (002) diffraction indicates that graphitization did occur above a threshold dose of 1.2 eV/atom. These experimental results are in qualitative agreement with XTANT+ simulations using a hybrid model based on density-functional tight-binding molecular dynamics.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":"10 5","pages":"054502"},"PeriodicalIF":2.8,"publicationDate":"2023-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10613085/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71414817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Solution phase high repetition rate laser pump x-ray probe picosecond hard x-ray spectroscopy at the Stanford Synchrotron Radiation Lightsource. 斯坦福同步辐射光源的溶液相高重复率激光泵浦x射线探针皮秒硬x射线光谱。

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2023-10-27 eCollection Date: 2023-09-01 DOI: 10.1063/4.0000207

Marco Reinhard, Dean Skoien, Jacob A Spies, Angel T Garcia-Esparza, Benjamin D Matson, Jeff Corbett, Kai Tian, James Safranek, Eduardo Granados, Matthew Strader, Kelly J Gaffney, Roberto Alonso-Mori, Thomas Kroll, Dimosthenis Sokaras

{"title":"Solution phase high repetition rate laser pump x-ray probe picosecond hard x-ray spectroscopy at the Stanford Synchrotron Radiation Lightsource.","authors":"Marco Reinhard, Dean Skoien, Jacob A Spies, Angel T Garcia-Esparza, Benjamin D Matson, Jeff Corbett, Kai Tian, James Safranek, Eduardo Granados, Matthew Strader, Kelly J Gaffney, Roberto Alonso-Mori, Thomas Kroll, Dimosthenis Sokaras","doi":"10.1063/4.0000207","DOIUrl":"10.1063/4.0000207","url":null,"abstract":"We present a dedicated end-station for solution phase high repetition rate (MHz) picosecond hard x-ray spectroscopy at beamline 15-2 of the Stanford Synchrotron Radiation Lightsource. A high-power ultrafast ytterbium-doped fiber laser is used to photoexcite the samples at a repetition rate of 640 kHz, while the data acquisition operates at the 1.28 MHz repetition rate of the storage ring recording data in an alternating on-off mode. The time-resolved x-ray measurements are enabled via gating the x-ray detectors with the 20 mA/70 ps camshaft bunch of SPEAR3, a mode available during the routine operations of the Stanford Synchrotron Radiation Lightsource. As a benchmark study, aiming to demonstrate the advantageous capabilities of this end-station, we have conducted picosecond Fe K-edge x-ray absorption spectroscopy on aqueous [FeII(phen)3]2+, a prototypical spin crossover complex that undergoes light-induced excited spin state trapping forming an electronic excited state with a 0.6-0.7 ns lifetime. In addition, we report transient Fe Kβ main line and valence-to-core x-ray emission spectra, showing a unique detection sensitivity and an excellent agreement with model spectra and density functional theory calculations, respectively. Notably, the achieved signal-to-noise ratio, the overall performance, and the routine availability of the developed end-station have enabled a systematic time-resolved science program using the monochromatic beam at the Stanford Synchrotron Radiation Lightsource.","PeriodicalId":48683,"journal":{"name":"Structural Dynamics-Us","volume":"10 5","pages":"054304"},"PeriodicalIF":2.8,"publicationDate":"2023-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10613086/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71414818","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Tailored nanophononic wavefield in a patterned bilayer system probed by ultrafast convergent beam electron diffraction 用超快会聚束电子衍射探测双层系统中的定制纳米声子波场

IF 2.8 2区物理与天体物理

Structural Dynamics-Us Pub Date : 2022-05-01 DOI: 10.1063/4.0000144

N. Bach, A. Feist, M. Möller, C. Ropers, S. Schäfer