Defining the structure characteristics of amorphous materials is one of the fundamental problems that need to be solved urgently in complex materials because of their complex structure and long-range disorder.In this ...Defining the structure characteristics of amorphous materials is one of the fundamental problems that need to be solved urgently in complex materials because of their complex structure and long-range disorder.In this study,we develop an interpretable deep learning model capable of accurately classifying amorphous configurations and characterizing their structural properties.The results demonstrate that the multi-dimensional hybrid convolutional neural network can classify the two-dimensional(2D)liquids and amorphous solids of molecular dynamics simulation.The classification process does not make a priori assumptions on the amorphous particle environment,and the accuracy is 92.75%,which is better than other convolutional neural networks.Moreover,our model utilizes the gradient-weighted activation-like mapping method,which generates activation-like heat maps that can precisely identify important structures in the amorphous configuration maps.We obtain an order parameter from the heatmap and conduct finite scale analysis of this parameter.Our findings demonstrate that the order parameter effectively captures the amorphous phase transition process across various systems.These results hold significant scientific implications for the study of amorphous structural characteristics via deep learning.展开更多
Enormous progresses to understand the jamming transition have been driven via simulating purely repulsive particles which were somehow idealized in the past two decades. While the attractive systems are both theoretic...Enormous progresses to understand the jamming transition have been driven via simulating purely repulsive particles which were somehow idealized in the past two decades. While the attractive systems are both theoretical and practical compared with repulsive systems. By studying the statistics of rigid clusters, we find that the critical packing fraction φ_(c) varies linearly with attraction μ for different system sizes when the range of attraction is short. While for systems with long-range attractions, however, the slope of φ_(c) appears significantly different, which means that there are two distinct jamming scenarios. In this paper, we focus our main attention on short-range attractions scenario and define a new quantity named "short-range attraction susceptibility" χ_(p), which describes the degree of response of the probability of finding jammed states pjto short-range attraction strength μ. Our central results are that χ_(p) diverges in the thermodynamic limit as χ_(p) ∝|φ-φ_(c)^(∞)|^(-γ_(p)), where φ_(c)^(∞) is the packing fraction at the jamming transition for the infinite system in the absence of attraction. χ_(p) obeys scaling collapse with a scaling function in both two and three dimensions, illuminating that the jamming transition can be considered as a phase transition as proposed in previous work.展开更多
基金National Natural Science Foundation of China(Grant No.11702289)the Key Core Technology and Generic Technology Research and Development Project of Shanxi Province,China(Grant No.2020XXX013)the National Key Research and Development Project of China。
文摘Defining the structure characteristics of amorphous materials is one of the fundamental problems that need to be solved urgently in complex materials because of their complex structure and long-range disorder.In this study,we develop an interpretable deep learning model capable of accurately classifying amorphous configurations and characterizing their structural properties.The results demonstrate that the multi-dimensional hybrid convolutional neural network can classify the two-dimensional(2D)liquids and amorphous solids of molecular dynamics simulation.The classification process does not make a priori assumptions on the amorphous particle environment,and the accuracy is 92.75%,which is better than other convolutional neural networks.Moreover,our model utilizes the gradient-weighted activation-like mapping method,which generates activation-like heat maps that can precisely identify important structures in the amorphous configuration maps.We obtain an order parameter from the heatmap and conduct finite scale analysis of this parameter.Our findings demonstrate that the order parameter effectively captures the amorphous phase transition process across various systems.These results hold significant scientific implications for the study of amorphous structural characteristics via deep learning.
基金supported by the National Natural Science Foundation of China (Grant No. 11702289)Key Core Technology and Generic Technology Research and Development Project of Shanxi Province,China (Grant No. 2020XXX013)the National Key Research and Development Project of China。
文摘Enormous progresses to understand the jamming transition have been driven via simulating purely repulsive particles which were somehow idealized in the past two decades. While the attractive systems are both theoretical and practical compared with repulsive systems. By studying the statistics of rigid clusters, we find that the critical packing fraction φ_(c) varies linearly with attraction μ for different system sizes when the range of attraction is short. While for systems with long-range attractions, however, the slope of φ_(c) appears significantly different, which means that there are two distinct jamming scenarios. In this paper, we focus our main attention on short-range attractions scenario and define a new quantity named "short-range attraction susceptibility" χ_(p), which describes the degree of response of the probability of finding jammed states pjto short-range attraction strength μ. Our central results are that χ_(p) diverges in the thermodynamic limit as χ_(p) ∝|φ-φ_(c)^(∞)|^(-γ_(p)), where φ_(c)^(∞) is the packing fraction at the jamming transition for the infinite system in the absence of attraction. χ_(p) obeys scaling collapse with a scaling function in both two and three dimensions, illuminating that the jamming transition can be considered as a phase transition as proposed in previous work.
