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Title: Inverse design in search of materials with target functionalities

Abstract

Solid-state chemists have been consistently successful in envisioning and making new compounds, often enlisting the tools of theoretical solid-state physics to explain some of the observed properties of the new materials. Here, a new style of collaboration between theory and experiment is discussed, whereby the desired functionality of the new material is declared first and theoretical calculations are then used to predict which stable and synthesizable compounds exhibit the required functionality. Subsequent iterative feedback cycles of prediction–synthesis–characterization result in improved predictions and promise not only to accelerate the discovery of new materials but also to enable the targeted design of materials with desired functionalities via such inverse design.

Authors:
 [1]
  1. Univ. of Colorado, Boulder, CO (United States). Energy Inst.
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1490276
DOE Contract Number:  
FG02-13ER46959; SC0010467
Resource Type:
Journal Article
Journal Name:
Nature Reviews Chemistry
Additional Journal Information:
Journal Volume: 2; Journal Issue: 4; Journal ID: ISSN 2397-3358
Country of Publication:
United States
Language:
English

Citation Formats

Zunger, Alex. Inverse design in search of materials with target functionalities. United States: N. p., 2018. Web. doi:10.1038/s41570-018-0121.
Zunger, Alex. Inverse design in search of materials with target functionalities. United States. doi:10.1038/s41570-018-0121.
Zunger, Alex. Thu . "Inverse design in search of materials with target functionalities". United States. doi:10.1038/s41570-018-0121.
@article{osti_1490276,
title = {Inverse design in search of materials with target functionalities},
author = {Zunger, Alex},
abstractNote = {Solid-state chemists have been consistently successful in envisioning and making new compounds, often enlisting the tools of theoretical solid-state physics to explain some of the observed properties of the new materials. Here, a new style of collaboration between theory and experiment is discussed, whereby the desired functionality of the new material is declared first and theoretical calculations are then used to predict which stable and synthesizable compounds exhibit the required functionality. Subsequent iterative feedback cycles of prediction–synthesis–characterization result in improved predictions and promise not only to accelerate the discovery of new materials but also to enable the targeted design of materials with desired functionalities via such inverse design.},
doi = {10.1038/s41570-018-0121},
journal = {Nature Reviews Chemistry},
issn = {2397-3358},
number = 4,
volume = 2,
place = {United States},
year = {2018},
month = {3}
}