672 citations · 2.1k across the 23 of their papers we have counts for
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ReaxFF Reactive Force Field Development for Cu/Si Systems and application to Copper Cluster Formation During Cu Diffusion Inside Silicon
Kamyar Akbari Roshan, Mahdi Khajeh Talkhoncheh, Jonathan E. Mueller +2
Transition metal impurities such as nickel, copper, and iron, in solid-state materials like silicon have a significant impact on the electrical performance of integrated circuits a…
Shear driven formation of nano-diamonds at sub-gigapascals and 300 K
Yang Gao, Yanzhang Ma, Qi An +5
The transformation pathways of carbon at high pressures are of broad interest for synthesis of novel materials and for revealing the Earth's geological history. We have applied lar…
Two-dimensional Halide Perovskites: Tuning Electronic Activities of Defects
Yuanyue Liu, Hai Xiao, William A. Goddard
Two-dimensional (2D) halide perovskites are emerging as promising candidates for nano-electronics and optoelectronics. To realize their full potential, it is important to understan…
Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals
Yuanyue Liu, Boris V. Merinov, William A. Goddard
It is well known that graphite has a low capacity for Na but a high capacity for other alkali metals. The growing interest in alternative cation batteries beyond Li makes it partic…
Ordering and dimensional crossovers in metallic glasses and liquids
David Z. Chen, Qi An, William. A. Goddard +1
The atomic-level structures of liquids and glasses are amorphous, lacking long-range order. We characterize the atomic structures by integrating radial distribution functions (RDF)…
Dynamic friction force in a carbon peapod oscillator
Haibin Su, William A. Goddard, Yang Zhao
We investigate a new generation of fullerene nano-oscillators: a single-walled carbon nanotube with one buckyball inside with an operating frequency in the tens-of-gigahertz range.…
Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum
D. E. Segall, Alejandro Strachan, Sohrab Ismail-Beigi +2
This manuscript explores the apparent discrepancy between experimental data and theoretical calculations of the lattice resistance of bcc tantalum. We present the first results for…