TY - GEN
T1 - An interface to Quantum ESPRESSO
AU - Malakkal, Linu
AU - Szpunar, Barbara
AU - Zuniga, Juan Carlos
AU - Siripurapu, Ravi Kiran
AU - Szpunar, Jerzy A.
N1 - Publisher Copyright:
© Copyright 2015 by the Minerals Metals & Meterials Society. All rights reserved.
PY - 2015
Y1 - 2015
N2 - Our project aims at providing the materials engineering fraternity with a simple and effective interface using ipython to operate Quantum ESPRESSO (QE), an open source code for materials simulation. QE is a first principles code using density functional theory, plane waves and pseudo potentials; it has ability to predict material properties. Ipython notebook interface uses the scope of the following libraries; Atomic Simulation Environment (ASE), matplotlib, scipy, numpy, pyspglib, elastic and newly developed library: QE-nipy-advanced to predict the properties. QE-nipy-advanced is the latest version of QE-nipy. The latest version incorporates features that can take care of all the input parameters supported by PWscf and PHonon packages of Quantum ESPRESSO. Thermo-mechanical properties of some nuclear materials with different magnetic and metallic behavior has been studied using the QE-nipy-advanced, but in here we demonstrate the thermo-mechanical properties of non-magnetic insulator like silicon carbide and thoria, which are materials for future nuclear reactor applications.
AB - Our project aims at providing the materials engineering fraternity with a simple and effective interface using ipython to operate Quantum ESPRESSO (QE), an open source code for materials simulation. QE is a first principles code using density functional theory, plane waves and pseudo potentials; it has ability to predict material properties. Ipython notebook interface uses the scope of the following libraries; Atomic Simulation Environment (ASE), matplotlib, scipy, numpy, pyspglib, elastic and newly developed library: QE-nipy-advanced to predict the properties. QE-nipy-advanced is the latest version of QE-nipy. The latest version incorporates features that can take care of all the input parameters supported by PWscf and PHonon packages of Quantum ESPRESSO. Thermo-mechanical properties of some nuclear materials with different magnetic and metallic behavior has been studied using the QE-nipy-advanced, but in here we demonstrate the thermo-mechanical properties of non-magnetic insulator like silicon carbide and thoria, which are materials for future nuclear reactor applications.
KW - First principle calculation
KW - Nuclear materials
KW - QE-nipy-advanced
KW - Quantum ESPRESSO
KW - Silicon carbide
KW - Slack thermal conductivity
KW - Thoria
KW - Zirconia
UR - https://www.scopus.com/pages/publications/84975865193
U2 - 10.1002/9781119139508.ch19
DO - 10.1002/9781119139508.ch19
M3 - Conference contribution
AN - SCOPUS:84975865193
T3 - Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering, ICME 2015
SP - 155
EP - 162
BT - Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering, ICME 2015
A2 - Poole, Warren
A2 - Christensen, Steve
A2 - Kalidindi, Surya R.
A2 - Kalidindi, Surya R.
A2 - Luo, Alan
A2 - Luo, Alan
A2 - Madison, Jonathan D.
A2 - Madison, Jonathan D.
A2 - Raabe, Dierk
A2 - Raabe, Dierk
A2 - Raabe, Dierk
A2 - Sun, Xin
PB - John Wiley and Sons Inc.
T2 - 3rd World Congress on Integrated Computational Materials Engineering, ICME 2015
Y2 - 31 May 2015 through 4 June 2015
ER -