92 citations · 226 across the 12 of their papers we have counts for
12 papers
Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
Masato Ohnishi, Tianqi Deng, Pol Torres +16
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their th…
Quantifying Atomic Structural Disorder Using Procrustes Shape Analysis
Jinchen Han, Henry T. Aller, Alan J. H. McGaughey
In this study, we added vacancies adjacent to a Si/Ge interface to create a disordered structure. The structure was then relaxed using various strategies. We applied Procrustes sha…
Pair distribution function analysis for oxide defect identification through feature extraction and supervised learning
Shuyan Zhang, Jie Gong, Sharon Chu +3
Feature extraction and a neural network model are applied to predict the defect types and concentrations in experimental TiO samples. A dataset of TiO structures with vacan…
Pair distribution function analysis driven by atomistic simulations: Application to microwave radiation synthesized TiO and ZrO
Shuyan Zhang, Jie Gong, Daniel Xiao +2
A workflow is presented for performing pair distribution function (PDF) analysis of defected materials using structures generated from atomistic simulations. A large collection of…
Simulations of Heat Transport in Single-Molecule Junctions: Investigations of the Thermal Diode Effect
Jonathan J. Wang, Jie Gong, Alan J. H. McGaughey +1
With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions usin…
Uncertainty quantification in first-principles predictions of phonon properties and lattice thermal conductivity
Holden L. Parks, Hyun-Young Kim, Venkatasubramanian Viswanathan +1
We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conducti…