Miaomiao Jin

The accuracy of classical physical property predictions using molecular dynamics simulations is determined by the quality of the interatomic potentials. Here we introduce a training approach for empirical interatomic potentials (EIPs) which is well suited for capturing phonons and phonon-related properties. Our approach is based on direct comparisons of the second- and third-order irreducible derivatives (IDs) between an EIP and the Born–Oppenheimer potential within density functional theory (DFT) calculations. IDs fully exploit space group symmetry and allow for training without redundant information. We demonstrate the fidelity of our approach in the context of ThO₂ and UO₂, where we optimize parameters of an embedded-atom method potential in addition to core–shell interactions. Our EIPs provide thermophysical properties in good agreement with DFT and outperform widely utilized EIPs for phonon dispersion and thermal conductivity predictions. Reasonable estimates of thermal expansion and formation energies of Frenkel pairs are also obtained.

Physics-based 3D simulations were conducted on a GaN high-electron-mobility transistor (HEMT) and a super-heterojunction field-effect transistor (SHJFET) to investigate the single event effect mechanism under heavy ion irradiation. Most of the single event transient current in HEMT was attributed to the punch-through effect in the bulk caused by the local increase in electrostatic potential. With improved E-field management and a more favorable potential profile to suppress source electron injection, the SHJFET had a 70% lower transient current peak value compared to the HEMT.

Gallium nitride, aluminum nitride, and their ternary alloys form an important class of wide-bandgap semiconductors employed in a variety of applications, including radiation-hard electronics. To better understand the effects of irradiation in these materials, molecular dynamics simulations were employed to determine the threshold recoil energies to permanently displace atoms from crystalline sites. Threshold displacement energies were calculated with the lattices at 0 K. Thermal effects are found to lower the threshold energies by ∼1 eV. The threshold energy knockout events observed result in Frenkel pair defects. The electronic structure and dynamics of these Frenkel pair defects are analyzed and the consequences for device operation are discussed.

The radiation hardness of GaN-based devices is a critical metric for applications in extreme environments. This study investigates the structural changes in GaN and AlN induced by swift heavy ion (SHI) irradiation, characteristic of space radiation environments. A multilayered GaN/AlN structure is exposed to 950 MeV Au ions at fluences of 1×1012 and 8×1012 ions/cm2. Subsequent post-irradiation characterization, including transmission electron microscopy and energy-dispersive x-ray spectroscopy, reveal no apparent amorphization across the entire sample. Notably, significant nanometer-sized cavities are observed in both GaN and AlN. The cavities in GaN exhibit an increase in number density and diameter with increasing SHI irradiation, with the average diameter progressing from 1.80 to 2.10 nm. In contrast, cavities in AlN appear considerably smaller. Molecular dynamics simulations, coupled with the inelastic thermal spike model, reproduce the presence of cavities in GaN and no cavities in the AlN structure. This difference is attributed to the faster heat dissipation and stronger bonding in AlN. Considering the overlapping of ion impacts at high fluences, simulations confirm the enlargement of cavity size in GaN. These findings contribute to a mechanistic understanding of the contrast in ion–matter interactions and induced microstructures between AlN and GaN under extreme ionizing radiation conditions. This disparity could potentially impact electronic performance through the formation of defect traps and interfacial strain fields.

Fluorite oxides are attractive ionic compounds for a range of applications with critical thermal management requirements. In view of recent reports alluding to anisotropic thermal conductivity in this face-centered cubic crystalline systems, we perform a detailed analysis of the impact of direction-dependent phonon group velocities and lifetimes on the thermal transport of fluorite oxides. We demonstrate that the bulk thermal conductivity of this class of materials remains isotropic despite notable anisotropy in phonon lifetime and group velocity. However, breaking the symmetry of the phonon lifetime under external stimuli including boundary scattering present in nonequilibrium molecular dynamics simulations of finite size simulation cell gives rise to apparent thermal conductivity anisotropy. We observe that for accurate determination of thermal conductivity, it is important to consider phonon properties not only along high symmetry directions commonly measured in inelastic neutron or x-ray scattering experiments but also of those along lower symmetry. Our results suggests that certain low symmetry directions have a larger contribution to thermal conductivity compared to high symmetry ones.

Materials performance can be significantly degraded due to bubble generation. In this work, the bubble growth process is elaborated in Cu by atomistic modeling to bridge the gap of experimental observations. Upon continuous He implantation, bubble growth is accommodated first by nucleation of dislocation network from bubble surface, then formation of dissociated prismatic dislocation loop (DPDL), and final DPDL emission in $$\langle 110\rangle$$ ⟨ 110 ⟩ directions. As the DPDL is found capable of collecting He atoms, this process is likely to assist the formation of self-organized bubble superlattice, which has been reported from experiments. Moreover, the pressurized bubble in solid state manifests the shape of an imperfect octahedron, built by Cu $$\{111\}$$ { 111 } surfaces, consistent with experiments. These atomistic details integrating experimental work fill the gap of mechanistic understanding of athermal bubble growth in Cu. Importantly, by associating with nanoindentation testings, DPDL punching by bubble growth arguably applies to various FCC (face-centered cubic) metals such as Au, Ag, Ni, and Al.

Computing vibrational properties of crystals in the presence of complex defects often necessitates the use of (semi-)empirical potentials, which are typically not well characterized for perfect crystals. Here we explore the efficacy of a commonly used embedded-atomempirical interatomic potential for the U _x Th_1−x O₂ system, to compute phonon dispersion, lifetime, and branch specific thermal conductivity. Our approach for ThO₂ involves using lattice dynamics and the linearized Boltzmann transport equation to calculate phonon transport properties based on second and third order force constants derived from the empirical potential and from first-principles calculations. For UO₂, to circumvent the accuracy issues associated with first-principles treatments of strong electronic correlations, we compare results derived from the empirical interatomic potential to previous experimental results. It is found that the empirical potential can reasonably capture the dispersion of acoustic branches, but exhibits significant discrepancies for the optical branches, leading to overestimation of phonon lifetime and thermal conductivity. The branch specific conductivity also differs significantly with either first-principles based results (ThO₂) or experimental measurements (UO₂). These findings suggest that the empirical potential needs to be further optimized for robust prediction of thermal conductivity both in perfect crystals and in the presence of complex defects.