35 citations · 101 across the 7 of their papers we have counts for
7 papers
Uncertainty Quantification of First Principles Computational Phase Diagram Predictions of Li-Si System Via Bayesian Sampling
Ying Yuan, Gregory Houchins, Pin-Wen Guan +1
In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case study. Using a parameter…
Uncertainty Quantification of DFT-predicted Finite Temperature Thermodynamic Properties within the Debye Model
Pinwen Guan, Gregory Houchins, Venkatasubramanian Viswanathan
Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for…
Spatial dependence of the superexchange interactions for transition-metal trimers in graphene
Charles B. Crook, Gregory Houchins, Jian-Xin Zhu +3
This study examines the magnetic interactions between spatially-variable manganese and chromium trimers substituted into a graphene superlattice. Using density functional theory, w…
Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides
Gregory Houchins, Venkatasubramanian Viswanathan
Layered Li(Ni,Mn,Co,)O (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource…
Quantifying Confidence in Density Functional Theory Predicted Magnetic Ground States
Gregory Houchins, Venkatasubramanian Viswanathan
The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully f…
Voltage-dependent spin flip in magnetically-substituted graphene nanoribbons: Toward the realization of graphene-based spintronic devices
Gregory Houchins, Charles B. Crook, Jian-Xin Zhu +2
We examine the possibility of using graphene nanoribbons (GNRs) with directly substituted chromium atoms as spintronic device. Using density functional theory, we simulate a voltag…
Generalization of polarized spin excitations for asymmetric dimeric systems
G. Houchins, J. T. Haraldsen
Through the use of Heisenberg spin-spin interactions, we provide analytical representations for inelastic neutron scattering eigenstates and excitation cross-sections of the genera…