Bohayra Mortazavi

Dr. Bohayra Mortazavi

Leibniz Universität Hannover
orcid

Research Focus & Metrics

Academic Career Length

18Years (2009-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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23 July 2021 in Advanced Materials
Verified
Journal Article
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BMBohayra Mortazavi
Bohayra Mortazavi
MSMohammad Silani
Mohammad Silani
EPEvgeny V. Podryabinkin
Evgeny V. Podryabinkin
TRTimon Rabczuk
Timon Rabczuk
XZXiaoying Zhuang
Xiaoying Zhuang
ASAlexander V. Shapeev
Alexander V. Shapeev
Density functional theory calculations are robust tools to explore the mechanical properties of pristine structures at their ground state but become exceedingly expensive for large systems at finite temperatures. Classical molecular dynamics (CMD) simulations offer the possibility to study larger systems at elevated temperatures, but they require accurate interatomic potentials. Herein the authors propose the concept of first‐principles multiscale modeling of mechanical properties, where ab initio level of accuracy is hierarchically bridged to explore the mechanical/failure response of macroscopic systems. It is demonstrated that machine‐learning interatomic potentials (MLIPs) fitted to ab initio datasets play a pivotal role in achieving this goal. To practically illustrate this novel possibility, the mechanical/failure response of graphene/borophene coplanar heterostructures is examined. It is shown that MLIPs conveniently outperform popular CMD models for graphene and borophene and they can evaluate the mechanical properties of pristine and heterostructure phases at room temperature. Based on the information provided by the MLIP‐based CMD, continuum models of heterostructures using the finite element method can be constructed. The study highlights that MLIPs were the missing block for conducting first‐principles multiscale modeling, and their employment empowers a straightforward route to bridge ab initio level accuracy and flexibility to explore the mechanical/failure response of nanostructures at continuum scale.

1 September 2016 in Electrochimica Acta
Verified
Journal Article
Closed access
BMBohayra Mortazavi
Bohayra Mortazavi
ADArezoo Dianat
Arezoo Dianat
Gianaurelio CunibertiGianaurelio Cuniberti
Gianaurelio Cuniberti
TRTimon Rabczuk
Timon Rabczuk


1 July 2017 in Carbon
Verified
Journal Article
Closed access
BMBohayra Mortazavi
Bohayra Mortazavi

1 October 2016 in Journal of Power Sources
Verified
Journal Article
Closed access
BMBohayra Mortazavi
Bohayra Mortazavi
ADArezoo Dianat
Arezoo Dianat
ORObaidur Rahaman
Obaidur Rahaman
Gianaurelio CunibertiGianaurelio Cuniberti
Gianaurelio Cuniberti
TRTimon Rabczuk
Timon Rabczuk

1 March 2017 in Physica E: Low-dimensional Systems and Nanostructures
Verified
Journal Article
Closed access
BMBohayra Mortazavi
Bohayra Mortazavi
ORObaidur Rahaman
Obaidur Rahaman
MMMeysam Makaremi
Meysam Makaremi
ADArezoo Dianat
Arezoo Dianat
Gianaurelio CunibertiGianaurelio Cuniberti
Gianaurelio Cuniberti
TRTimon Rabczuk
Timon Rabczuk