Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 122, Issue -, Pages 183-190Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2016.05.020
Keywords
Materials Genome Initiative; 2D materials; Interfaces; Substrates; Heterostructures; Ligands; Nanocrystals; Wulff construction; Workflows; Density-functional theory; MPInterfaces
Categories
Funding
- National Science Foundation [DMR-1056587, ACI-1440547, ACI-1053575]
- National Institute of Standards and Technology (NIST) [00095176]
- Professional Research Experience Postdoctoral Fellowship [70NANB11H012]
- Material Genome Initiative funding
- Texas Advanced Computing Center [TG-DMR050028N, TG-DMR140143, TG-DMR150006]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1556783] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1542776] Funding Source: National Science Foundation
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1440547] Funding Source: National Science Foundation
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A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The framework encompasses creation and manipulation of interface structures for solid/solid hetero-structures, solid/implicit solvents systems, nanoparticle/ligands systems; and the creation of simple system-agnostic workflows for in depth computational analysis using density-functional theory or empirical energy models. The package leverages existing open-source high-throughput tools and extends their capabilities towards the understanding of interfacial systems. We describe the various algorithms and methods implemented in the package. Using several test cases, we demonstrate how the package enables high-throughput computational screening of advanced materials, directly contributing to the Materials Genome Initiative (MGI), which aims to accelerate the discovery, development, and deployment of new materials. (C) 2016 Elsevier B.V. All rights reserved.
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