Ab initio screening of metallic MAX ceramics for advanced interconnect applications

Anomalous Diffusion along Metal/Ceramic Interfaces

Hole formation in a polycrystalline Ni film on an $α$-Al$_2$O$_3$ substrate coupled with a continuum diffusion analysis demonstrates that Ni diffusion along the Ni/$α$-Al$_2$O$_3$ interface is surprisingly fast. Ab initio calculations demonstrate that both Ni vacancy formation and migration energies at the coherent Ni/$α$-Al$_2$O$_3$ interface are much smaller than in bulk Ni, suggesting that the activation energy for diffusion along coherent Ni/$α$-Al$_2$O$_3$ interfaces is comparable to that along (incoherent/high angle) grain boundaries. Based on these results, we develop a simple model for…

用于变形与断裂纳米尺度模拟的机器学习势：TiB$_2$ 陶瓷示例

Machine-learning potentials for nanoscale simulations of deformation and fracture: example of TiB$_2$ ceramic

针对 TiB$_2$ 陶瓷，本文提出通过追加拟合构建机器学习原子间势，以实现从原子尺度到纳米尺度的单晶变形与断裂模拟，并评估其跨条件、跨相可迁移性。

使用从头算模拟探索用于先进互连应用的二元金属间化合物

Exploring binary intermetallics for advanced interconnect applications using ab initio simulations

针对CMOS中铜互连尺寸缩小导致电阻率增加的问题，本研究利用基于密度泛函理论的第一性原理计算和广义有限温度传输张量品质因数，评估了多种二元合金的传输与可靠性，发现几种铝化物在缩小尺寸下表现优于铜。

Effect of structure and composition on the electronic excitation induced amorphization of La$_2$Ti$_{2-x}$Zr$_x$O$_7$ ceramics

Understanding the response of ceramics operating in extreme environments is of interest for a variety of applications. Ab initio molecular dynamic simulations have been used to investigate the effect of structure and $B$-site (=Ti, Zr) cation composition of lanthanum-based oxides (La$_2$$B_2$O$_7$) on electronic-excitation-induced amorphization. We find that the amorphous transition in monoclinic layered perovskite La$_2$Ti$_2$O$_7$ occurs for a lower degree of electronic excitation than for cubic pyrochlore La$_2$Zr$_2$O$_7$. While in each case the formation of O$_2$-like molecules drives the…

AI-Aided Mapping of the Structure-Composition-Conductivity Relationships of Glass-Ceramic Lithium Thiophosphate Electrolytes

Lithium thiophosphates (LPS) with the composition (Li$_2$S)$_x$(P$_2$S$_5$)$_{1-x}$ are among the most promising prospective electrolyte materials for solid-state batteries (SSBs), owing to their superionic conductivity at room temperature ($>10^{-3}$ S cm$^{-1}$), soft mechanical properties, and low grain boundary resistance. Several glass-ceramic (gc) LPS with different compositions and good Li conductivity have been previously reported, but the relationship between composition, atomic structure, stability, and Li conductivity remains unclear due to the challenges in characterizing non-cryst…

Structural, magnetic, dielectric and mechanical properties of (Ba,Sr)MnO$_3$ ceramics

Ceramic samples, produced by conventional sintering method in ambient air, 6H-SrMnO$_3$(6H-SMO), 15R-BaMnO$_3$(15R-BMO), 4H-Ba$_{0.5}$Sr$_{0.5}$MnO$_3$(4H-BSMO) were studied. In the XRD measurements for SMO the new anomalies of the lattice parameters at 600-800 K range and the increasing of thermal expansion coefficients with a clear maximum in a vicinity at 670 K were detected. The N$\acute{e}$el phase transition for BSMO was observed at $T_N$=250 K in magnetic measurements and its trace was detected in dielectric, FTIR, DSC, and DMA experiments. The enthalpy and entropy changes of the phase …