Highly efficient and transferable interatomic potentials for {\alpha}-iron and {\alpha}-iron/hydrogen binary systems using deep neural networks

Artificial neural network potentials (NNPs) have emerged as effective tools for understanding atomic interactions at the atomic scale in various phenomena. Recently, we developed highly transferable NNPs for {\alpha}-iron and {\alpha}-iron/hydrogen binary systems (Physical Review Materials 5 (11), 113606, 2021). These potentials allowed us to investigate deformation and fracture in {\alpha}-iron under the influence of hydrogen. However, the computational cost of the NNP remains relatively high compared to empirical potentials, limiting their applicability in addressing practical issues related to hydrogen embrittlement. In this work, building upon our prior research on iron-hydrogen NNP, we developed a new NNP that not only maintains the excellent transferability but also significantly improves computational efficiency (more than 40 times faster). We applied this new NNP to study the impact of hydrogen on the cracking of iron and the deformation of polycrystalline iron. We employed large-scale through-thickness {110} crack models and large-scale polycrystalline {\alpha}-iron models. The results clearly show that hydrogen atoms segregated at crack tips promote brittle-cleavage failure followed by crack growth. Additionally, hydrogen atoms at grain boundaries facilitate the nucleation of intergranular nanovoids and subsequent intergranular fracture. We anticipate that this high-efficiency NNP will serve as a valuable tool for gaining atomic-scale insights into hydrogen embrittlement

Counterion effects in cyanine heterojunction photovoltaic devices

We investigated cyanine heterojunction photovoltaic devices using carbocyanine dyes as donors and buckminsterfullerene (C60) as acceptor. In particular, we focused on the influence of cyanine counterions on the photovoltaic device characteristics. It was found that counterions can be displaced in the applied electric field and give rise to important hystereses in the current-voltage characteristics, which are related to charge injection processes at electrode and organic heterointerfaces. Mobile counterions have also a drastic effect on the photocurrent spectrum and are responsible for an important C60 contribution at the organic heterojunction between cyanine and C60. If the counterion is covalently linked to the cyanine dye, the C60 contribution in the blue spectral domain can not be observe

Counterion effects in cyanine heterojunction photovoltaic devices

We investigated cyanine heterojunction photovoltaic devices using carbocyanine dyes as donors and buckminsterfullerene (C60) as acceptor. In particular, we focused on the influence of cyanine counterions on the photovoltaic device characteristics. It was found that counterions can be displaced in the applied electric field and give rise to important hystereses in the current-voltage characteristics, which are related to charge injection processes at electrode and organic heterointerfaces. Mobile counterions have also a drastic effect on the photocurrent spectrum and are responsible for an important C60 contribution at the organic heterojunction between cyanine and C60. If the counterion is covalently linked to the cyanine dye, the C60 contribution in the blue spectral domain can not be observed

High-order harmonic and attosecond pulse generations from Rydberg state driven by the spatially inhomogeneous field

High-order harmonic spectra and attosecond pulse generation from Rydberg atom (He+) driven by the spatially inhomogeneous field have been theoretically investigated. (i) Firstly, with an electron initially in a single excited Rydberg state (nth), the harmonic yield can be enhanced due to the decreased ionization potential, and a maximum enhancement can be obtained when the initial state is prepared as the third excited state (n = 3). However, the low cutoff energy from the excited state is unbeneficial to the generation of the higher photon pulse. Thus, with the further introduction of the laser chirp, not only the harmonic cutoff is extended, but also the harmonic modulation is reduced. As a result, five super-bandwidths from 63 eV to 267 eV can be found. (ii) Secondly, by preparing the initial state as a coherent superposition of excited state, the harmonic yield can be further enhanced, especially for the coherent superposition of the first and the third (n = 1 + 3) and the second and the fourth (n = 2 + 4) excited states, the harmonic yield is enhanced by 4-8 orders of magnitude compared with the case of the single ground initial state. Furthermore, by properly adding the laser pulse into the spatially inhomogeneous region (gap center x(0) = 0.0 a.u.) from left (x(0) 0.0 a.u.), much higher cutoff energies can be obtained in the left region. As a consequence, two super-bandwidths of 248 eV and 496 eV can be obtained. Finally, by properly superposing the harmonics, a series of sub-25-as pulses with intensity enhancement of 5-8 orders of magnitude can be produced