Mark Asta

发表

High through put computation of defect properties in metals

Maciej Haranczyk, Bharat Medasani, Mark Asta, 2014 .

Thermomechanical properties in the AFLOW distributed database

Marco Buongiorno Nardelli, Cormac Toher, Corey Oses, 2017 .

Spectroscopy and Microscopy to Unravel the Advantages of Ti Substitution in LiNi0.4Mn0.4Co0.2O2 Cathode Materials

Marca M. Doeff, Mark Asta, Feng Lin, 2013 .

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

Maciej Haranczyk, Geoffroy Hautier, Bharat Medasani, 2016, Comput. Phys. Commun..

JOM-e: The symposium on computational methods in materials education

Zi-Kui Liu, Mark Asta, Long-Qing Chen, 2003 .

Piezoelectric Tensor Data

Kristin A. Persson, Mark Asta, Wei Chen, 2018 .

Matminer: An open source toolkit for materials data mining

Kyle Chard, Ian Foster, Anubhav Jain, 2018, Computational Materials Science.

Li-Ni-Mn-Co-Ti-O Voltage Profile

Mark Asta, Isaac M. Markus, 2014 .

Studying Materials for Applications in Next Generation Reactor Environments

Mark Asta, Nigel D. Browning, M Fluss, 2010 .

Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites

Bin Sun, Oleksandr Voznyy, Zhenyu Yang, 2018, Nature Communications.

Summary report of CALPHAD XLI – Berkeley, California, USA, 2012

Patrice E. A. Turchi, Mark Asta, 2014 .

Efficient stochastic generation of special quasirandom structures

David L. Olmsted, Mark Asta, M. de Jong, 2013 .

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

Hong Ding, Wei Chen, Maciej Haranczyk, 2015, Comput. Phys. Commun..

Computational materials science and engineering education: A survey of trends and needs

Mark Asta, K. Thornton, Samanthule Nola, 2009 .

Lead-free germanium iodide perovskite materials for photovoltaic applications

Nripan Mathews, Mark Asta, Wei Lin Leong, 2015 .

Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals

Maciej Haranczyk, Bharat Medasani, Mark Asta, 2015 .

Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Marco Buongiorno Nardelli, Cormac Toher, Corey Oses, 2016, 1611.05714.

A database to enable discovery and design of piezoelectric materials

Mark Asta, Wei Chen, Maarten de Jong, 2015, Scientific Data.

YCuTe2: a member of a new class of thermoelectric materials with CuTe4-based layered structure

Anubhav Jain, Kristin A. Persson, Gerbrand Ceder, 2016 .

Self diffusion anomaly in ferromagnetic metals: A density-functional-theory investigation of magnetically ordered and disordered Fe and Co

Mark Asta, Vsevolod I. Razumovskiy, M. Asta, 2014 .

Lead‐Free Halide Perovskite Solar Cells with High Photocurrents Realized Through Vacancy Modulation

Nripan Mathews, Mark Asta, Ramamoorthy Ramesh, 2014, Advanced materials.

Computational and experimental investigation of TmAgTe 2 and XYZ 2 compounds , a new group of thermoelectric materials identified by first-principles high-throughput screening †

Anubhav Jain, Gerbrand Ceder, Geoffroy Hautier, 2015 .

High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

Marco Buongiorno Nardelli, Cormac Toher, Stefano Curtarolo, 2014, 1407.7789.

Calculation of impurity diffusivities in α-Fe using first-principles methods

Mark Asta, Vidvuds Ozolins, Peter K. Liaw, 2010 .

Three‐State Ferroelastic Switching and Large Electromechanical Responses in PbTiO3 Thin Films

Stephen Jesse, Sergei V. Kalinin, Mark Asta, 2017, Advanced materials.

NMR Crystallography: Evaluation of Hydrogen Positions in Hydromagnesite by 13 C{1 H} REDOR Solid-State NMR and Density Functional Theory Calculation of Chemical Shielding Tensors.

Mark Asta, A. Mehta, M. Asta, 2019, Angewandte Chemie.

Erratum: Computational and experimental investigation of TmAgTe2 and: XYZ 2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening (Journal of Materials Chemistry C (2015) 3 (10554-10565))

Anubhav Jain, Kristin A. Persson, Gerbrand Ceder, 2016 .

Computational and Experimental Design of Fe-Based Superalloys for Elevated-Temperature Applications

Mark Asta, Peter K. Liaw, Morris E. Fine, 2012 .

Computational Materials Discovery and Design

Mark Asta, 2014 .

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

Anubhav Jain, Kristin A. Persson, Gerbrand Ceder, 2015 .

A computational study of impurity diffusivities for 5d transition metal solutes in α-Fe

Mark Asta, Peter K. Liaw, Gautam Ghosh, 2012 .

Structural phase transformations in metallic grain boundaries

David L. Olmsted, Mark Asta, Timofey Frolov, 2012, Nature Communications.

New design aspects of creep-resistant NiAl-strengthened ferritic alloys

Mark Asta, Peter K. Liaw, Morris E. Fine, 2013 .

Computational and Experimental Investigation of Ti Substitution in Li1(NixMnxCo1-2x-yTiy)O2 for Lithium Ion Batteries.

Mark Asta, Feng Lin, Isaac M. Markus, 2014, The journal of physical chemistry letters.

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

Anubhav Jain, Kristin A. Persson, Bryce Meredig, 2016 .

First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys

David L. Olmsted, Mark Asta, Axel van de Walle, 2012 .

Creep properties and microstructure of a precipitation-strengthened ferritic Fe–Al–Ni–Cr alloy

David C. Dunand, Mark Asta, D. Dunand, 2014 .

First-principles study of phase stability of Ti–Al intermetallic compounds

Mark Asta, D. de Fontaine, Mark van Schilfgaarde, 1993 .