Vibrational Properties of One-Dimensional Disordered Hyperuniform Atomic Chains

Disorder hyperuniformity (DHU) is a recently discovered exotic state of many-body systems that possess a hidden order in between that of a perfect crystal and a completely disordered system. Recently, this novel DHU state has been observed in a number of quantum materials including amorphous 2D graphene and silica, which are endowed with unexpected electronic transport properties. Here, we numerically investigate 1D atomic chain models, including perfect crystalline, disordered hyperuniform as well as randomly perturbed atom packing configurations to obtain a quantitative understanding of how the unique DHU disorder affects the vibrational properties of these low-dimensional materials. We find that the DHU chains possess lower cohesive energies compared to the randomly perturbed chains, implying their potential reliability in experiments. Our inverse partition ratio (IPR) calculations indicate that the DHU chains can support fully delocalized states just like perfect crystalline chains over a wide range of frequencies, i.e., $\omega \in (0, 100)$ cm$^{-1}$, suggesting superior phonon transport behaviors within these frequencies, which was traditionally considered impossible in disordered systems. Interestingly, we observe the emergence of a group of highly localized states associated with $\omega \sim 200$ cm$^{-1}$, which is characterized by a significant peak in the IPR and a peak in phonon density of states at the corresponding frequency, and is potentially useful for decoupling electron and phonon degrees of freedom. These unique properties of DHU chains have implications in the design and engineering of novel DHU quantum materials for thermal and phononic applications.Comment: 6 pages, 3 figure

Interpretable Ensemble Learning for Materials Property Prediction with Classical Interatomic Potentials: Carbon as an Example

Machine learning (ML) is widely used to explore crystal materials and predict their properties. However, the training is time-consuming for deep-learning models, and the regression process is a black box that is hard to interpret. Also, the preprocess to transfer a crystal structure into the input of ML, called descriptor, needs to be designed carefully. To efficiently predict important properties of materials, we propose an approach based on ensemble learning consisting of regression trees to predict formation energy and elastic constants based on small-size datasets of carbon allotropes as an example. Without using any descriptor, the inputs are the properties calculated by molecular dynamics with 9 different classical interatomic potentials. Overall, the results from ensemble learning are more accurate than those from classical interatomic potentials, and ensemble learning can capture the relatively accurate properties from the 9 classical potentials as criteria for predicting the final properties

Stone-Wales Defects Preserve Hyperuniformity in Amorphous Two-Dimensional Materials

Crystalline two-dimensional (2D) materials such as graphene possess unique physical properties absent in their bulk form, enabling many novel device applications. Yet, little is known about their amorphous counterparts, which can be obtained by introducing the Stone-Wales (SW) topological defects via proton radiation. Here we provide strong numerical evidence that SW defects preserve hyperuniformity in hexagonal 2D materials, a recently discovered new state of matter characterized by vanishing normalized infinite-wavelength density fluctuations, which implies that all amorphous states of these materials are hyperuniform. Specifically, the static structure factor S(k) of these materials possesses the scaling S(k) ~ k^{\alpha} for small wave number k, where 1<=\alpha(p)<=2 is monotonically decreasing as the SW defect concentration p increases, indicating a transition from type-I to type-II hyperuniformity at p ~= 0.12 induced by the saturation of the SW defects. This hyperuniformity transition marks a structural transition from perturbed lattice structures to truly amorphous structures, and underlies the onset of strong correlation among the SW defects as well as a transition between distinct electronic transport mechanisms associated with different hyperuniformity classes