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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Accelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce the Materials Project (www.materialsproject.org), a coreExpand
Oxidation energies of transition metal oxides within the GGA+U framework
The energy of a large number of oxidation reactions of 3d transition metal oxides is computed using the generalized gradient approach GGA and GGA+U methods. Two substantial contributions to the errorExpand
Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries
Lithium (Li)-ion batteries (LIB) have governed the current worldwide rechargeable battery market due to their outstanding energy and power capability. In particular, the LIB's role in enablingExpand
The Alloy Theoretic Automated Toolkit: A User Guide
A concise user guide is presented outlining the steps required to obtain thermodynamic information from ab initio calculations of alloy thermodynamic properties from first-principles. Expand
Modelling and Simulation in Materials Science and Engineering
Abstract : Structural and chemical disorder form the cornerstone of modern engineering materials. With the support of the Army Research Office a workshop was held that brought togetherExpand
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
It is found that Li4SnS4 is a stable phase in the Li–Sn–S phase diagram, but the narrow range of lithium chemical potentials for which it is predicted to be stable would suggest that it is not intrinsically stable against typical electrodes used in lithium-ion batteries. Expand
Battery materials for ultrafast charging and discharging
It is shown that batteries which obtain high energy density by storing charge in the bulk of a material can also achieve ultrahigh discharge rates, comparable to those of supercapacitors. Expand
First-principles study of native point defects in ZnO
The characterization of native point defects in ZnO is still a question of debate. For example, experimental evidence for ZnO with an excess of Zn is inconclusive as to whether the dominant defectsExpand
Automating First-Principles Phase Diagram Calculations
The proposed algorithm formalizes the most difficult step of phase diagram calculations, namely the determination of the “cluster expanison,” which is a compact representation of the configurational dependence of the alloy’s energy. Expand
Interface Stability in Solid-State Batteries
Development of high conductivity solid-state electrolytes for lithium ion batteries has proceeded rapidly in recent years, but incorporating these new materials into high-performing batteries hasExpand