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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 core…
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 error…
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
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.
Modelling and Simulation in Materials Science and Engineering
- G. Ceder
- Materials Science
- 1 May 2000
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 together…
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 enabling…
Charting the complete elastic properties of inorganic crystalline compounds
The largest database of calculated elastic properties for inorganic compounds to date is presented and the different ways it can be accessed and analyzed in efforts related to materials discovery and design are described.
The Alloy Theoretic Automated Toolkit: A User Guide
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.
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 defects…