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1

Application of two-dimensional materials as anodes for rechargeable metal-ion batteries: A comprehensive perspective from density functional theory simulations

Bahari, Yaser, Mortazavi, Bohayra, Rajabpour, Ali, Zhuang, Xiaoying, Rabczuk, Timon

Journal:

Energy Storage Materials

Year:

2020

File:

PDF, 14.47 MB

2020

2

Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study

Mortazavi, Bohayra, Dianat, Arezoo, Rahaman, Obaidur, Cuniberti, Gianaurelio, Rabczuk, Timon

Journal:

Journal of Power Sources

Year:

2016

Language:

english

File:

PDF, 1.89 MB

english, 2016

3

Machine Learning Interatomic Potentials Enable First-Principles Multiscale Modeling of Lattice Thermal Conductivity in Graphene/Borophene Heterostructures

Mortazavi, Bohayra, Podryabinkin@skoltech.ru, Evgeny V, Roche, Stephan, Rabczuk, Timon, Zhuang, Xiaoying, Shapeev, Alexander V.

Journal:

Materials Horizons

Year:

2020

File:

PDF, 1.85 MB

2020

4

Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics study

Mortazavi, Bohayra, Cuniberti, Gianaurelio, Rabczuk, Timon

Journal:

Computational Materials Science

Year:

2015

Language:

english

File:

PDF, 1.93 MB

english, 2015

5

A first-principles study on the effect of oxygen content on the structural and electronic properties of silicon suboxide as anode material for lithium ion batteries

Rahaman, Obaidur, Mortazavi, Bohayra, Rabczuk, Timon

Journal:

Journal of Power Sources

Year:

2016

Language:

english

File:

PDF, 1.02 MB

english, 2016

6

Mechanical properties of borophene films: a reactive molecular dynamics investigation

Le, Minh Quy, Mortazavi, Bohayra, Rabczuk, Timon

Journal:

Year:

2016

Language:

english

File:

PDF, 10.05 MB

english, 2016

7

First-principles investigation of mechanical properties of silicene, germanene and stanene

Mortazavi, Bohayra, Rahaman, Obaidur, Makaremi, Meysam, Dianat, Arezoo, Cuniberti, Gianaurelio, Rabczuk, Timon

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Year:

2016

Language:

english

File:

PDF, 865 KB

english, 2016

8

A structural insight into mechanical strength of graphene-like carbon and carbon nitride networks

Rahaman, Obaidur, Mortazavi, Bohayra, Dianat, Arezoo, Cuniberti, Gianaurelio, Rabczuk, Timon

Journal:

Year:

2017

Language:

english

File:

PDF, 2.36 MB

english, 2017

9

New two-dimensional boron nitride allotropes with attractive electronic and optical properties

Shahrokhi, Masoud, Mortazavi, Bohayra, Berdiyorov, Golibjon R.

Journal:

Solid State Communications

Year:

2017

Language:

english

File:

PDF, 1.52 MB

english, 2017

10

Lithium halide monolayer sheets: First-principles many-body calculations

Shahrokhi, Masoud, Mortazavi, Bohayra

Journal:

Computational Materials Science

Year:

2018

Language:

english

File:

PDF, 3.27 MB

english, 2018

11

Efficient machine-learning based interatomic potentials for exploring thermal conductivity in two-dimensional materials

Mortazavi, Bohayra, Podryabinkin, Evgeny, Nvikovb, Ivan S, Roche, Stephan, Rabczuk, Timon, Zhuang, Xiaoying, Shapeev, Alexander

Journal:

Journal of Physics: Materials

Year:

2020

File:

PDF, 1.22 MB

2020

12

First-principles investigation of mechanical, electronic and optical properties of H-, F- and Cl-diamane

Mortazavi, Bohayra, Shojaei, Fazel, Javvaji, Brahmanandam, Azizi, Maryam, Zhan, Haifei, Rabczuk, Timon, Zhuang, Xiaoying

Journal:

Applied Surface Science

Year:

2020

File:

PDF, 3.91 MB

2020

13

Nitrogen doping and vacancy effects on the mechanical properties of graphene: A molecular dynamics study

Bohayra Mortazavi, Said Ahzi, Valérie Toniazzo, Yves Rémond

Journal:

Physics Letters A

Year:

2012

Language:

english

File:

PDF, 2.97 MB

english, 2012

14

Nitrogen doping and curvature effects on thermal conductivity of graphene: A non-equilibrium molecular dynamics study

Bohayra Mortazavi, Ali Rajabpour, Said Ahzi, Yves Rémond, S. Mehdi Vaez Allaei

Journal:

Solid State Communications

Year:

2012

Language:

english

File:

PDF, 1.08 MB

english, 2012

15

Thickness and chirality effects on tensile behavior of few-layer graphene by molecular dynamics simulations

Bohayra Mortazavi, Yves Rémond, Said Ahzi, Valérie Toniazzo

Journal:

Computational Materials Science

Year:

2012

Language:

english

File:

PDF, 2.26 MB

english, 2012

16

A statistical approach for the evaluation of mechanical properties of silica/epoxy nanocomposite: Verification by experiments

Bohayra Mortazavi, Julien Bardon, João Antonio Sarno Bomfim, Said Ahzi

Journal:

Computational Materials Science

Year:

2012

Language:

english

File:

PDF, 791 KB

english, 2012

17

Investigation of tensile response and thermal conductivity of boron-nitride nanosheets using molecular dynamics simulations

Bohayra Mortazavi, Yves Rémond

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Year:

2012

Language:

english

File:

PDF, 1.53 MB

english, 2012

18

Molecular dynamics study on the thermal conductivity and mechanical properties of boron doped graphene

Bohayra Mortazavi, Said Ahzi

Journal:

Solid State Communications

Year:

2012

Language:

english

File:

PDF, 1.49 MB

english, 2012

19

Modeling of two-phase random composite materials by finite element, Mori–Tanaka and strong contrast methods

Bohayra Mortazavi, Majid Baniassadi, Julien Bardon, Said Ahzi

Journal:

Composites Part B: Engineering

Year:

2013

Language:

english

File:

PDF, 1.83 MB

english, 2013

20

Experimental and multiscale modeling of thermal conductivity and elastic properties of PLA/expanded graphite polymer nanocomposites

Mortazavi, Bohayra, Hassouna, Fatima, Laachachi, Abdelghani, Rajabpour, Ali, Ahzi, Said, Chapron, David, Toniazzo, Valérie, Ruch, David

Journal:

Thermochimica Acta

Year:

2013

Language:

english

File:

PDF, 1.35 MB

english, 2013

21

Combined molecular dynamics-finite element multiscale modeling of thermal conduction in graphene epoxy nanocomposites

Mortazavi, Bohayra, Benzerara, Olivier, Meyer, Hendrik, Bardon, Julien, Ahzi, Said

Journal:

Year:

2013

Language:

english

File:

PDF, 2.75 MB

english, 2013

22

Thermal conductivity and tensile response of defective graphene: A molecular dynamics study

Mortazavi, Bohayra, Ahzi, Saïd

Journal:

Year:

2013

Language:

english

File:

PDF, 5.52 MB

english, 2013

23

A Study on the Uniaxial Tension of FCC Metals at Nano Level Using MD

Mortazavi, Bohayra, Khatibi, Akbar Afaghi

Journal:

Advanced Materials Research

Year:

2008

Language:

english

File:

PDF, 486 KB

english, 2008

24

Thermal conductivity of ZnTe nanowires

Davami, Keivan, Weathers, Annie, Kheirabi, Nazli, Mortazavi, Bohayra, Pettes, Michael T., Shi, Li, Lee, Jeong-Soo, Meyyappan, M.

Journal:

Journal of Applied Physics

Year:

2013

Language:

english

File:

PDF, 1.59 MB

english, 2013

25

Interphase effect on the elastic and thermal conductivity response of polymer nanocomposite materials: 3D finite element study

Mortazavi, Bohayra, Bardon, Julien, Ahzi, Said

Journal:

Computational Materials Science

Year:

2013

Language:

english

File:

PDF, 1.26 MB

english, 2013

26

Atomistic modeling of mechanical properties of polycrystalline graphene

Mortazavi, Bohayra, Cuniberti, Gianaurelio

Journal:

Year:

2014

Language:

english

File:

PDF, 2.25 MB

english, 2014

27

Annealing effect on the thermal conductivity of thermoelectric ZnTe nanowires

Shaygan, Mehrdad, Kheirabi, Nazli, Davami, Keivan, Mortazavi, Bohayra, Lee, Jeong-Soo, Cuniberti, Gianaurelio, Meyyappan, M.

Journal:

Materials Letters

Year:

2014

Language:

english

File:

PDF, 1.22 MB

english, 2014

28

Mechanical properties of polycrystalline boron-nitride nanosheets

Mortazavi, Bohayra, Cuniberti, Gianaurelio

Journal:

Year:

2014

Language:

english

File:

PDF, 1.14 MB

english, 2014

29

Multiscale modeling of thermal conductivity of polycrystalline graphene sheets

Mortazavi, Bohayra, Pötschke, Markus, Cuniberti, Gianaurelio

Journal:

Year:

2014

Language:

english

File:

PDF, 3.00 MB

english, 2014

30

Multiscale modeling of heat conduction in graphene laminates

Mortazavi, Bohayra, Rabczuk, Timon

Journal:

Year:

2015

Language:

english

File:

PDF, 1.27 MB

english, 2015

31

A Study on the Nanoindentation Behaviour of Single Crystal Silicon Using Hybrid MD-FE Method

Khatibi, Akbar Afaghi, Mortazavi, Bohayra

Journal:

Advanced Materials Research

Year:

2008

Language:

english

File:

PDF, 402 KB

english, 2008

32

Atomistic-Continuum Modeling of the Mechanical Properties of Silica/Epoxy Nanocomposite

Mortazavi, Bohayra, Bardon, Julien, Ahzi, Said, Ghazavizadeh, Akbar, Rémond, Yves, Ruch, David

Journal:

Journal of Engineering Materials and Technology

Year:

2012

Language:

english

File:

PDF, 3.42 MB

english, 2012

33

Amorphized graphene: A stiff material with low thermal conductivity

Mortazavi, Bohayra, Fan, Zheyong, Pereira, Luiz Felipe C., Harju, Ari, Rabczuk, Timon

Journal:

Year:

2016

Language:

english

File:

PDF, 2.61 MB

english, 2016

34

Thermal conductivity and mechanical properties of nitrogenated holey graphene

Mortazavi, Bohayra, Rahaman, Obaidur, Rabczuk, Timon, Pereira, Luiz Felipe C.

Journal:

Year:

2016

Language:

english

File:

PDF, 4.10 MB

english, 2016

35

Anisotropic thermal conductivity and mechanical properties of phagraphene: A molecular dynamics study

Pereira, Luiz Felipe C., Mortazavi, Bohayra, Makaremi, Meysam, Rabczuk, Timon

Journal:

Year:

2016

Language:

english

File:

PDF, 7.81 MB

english, 2016

36

Modeling Kapitza Resistance of Two-Phase Composite Material

He, Bo, Mortazavi, Bohayra, Zhuang, Xiaoying, Rabczuk, Timon

Journal:

Composite Structures

Year:

2016

Language:

english

File:

PDF, 8.50 MB

english, 2016

37

Molecular Dynamics Investigation of Loading Rate Effects on Mechanical-Failure Behaviour of FCC Metals

Mortazavi, Bohayra, Khatibi, Akbar Afaghi, Politis, Constantin

Journal:

Journal of Computational and Theoretical Nanoscience

Year:

2009

Language:

english

File:

PDF, 6.92 MB

english, 2009

38

Mechanical response of all-MoS2 single-layer hetrostructures: A ReaxFF investigation

Mortazavi, Bohayra, Ostadhossein, Alireza, Rabczuk, Timon, van Duin, Adri C.T.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.33 MB

english, 2016

39

Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigation

Mortazavi, Bohayra, Dianat, Arezoo, Cuniberti, Gianaurelio, Rabczuk, Timon

Journal:

Electrochimica Acta

Year:

2016

Language:

english

File:

PDF, 2.59 MB

english, 2016

40

Mechanical responses of borophene sheets: A first-principles study

Mortazavi, Bohayra, Rahaman, Obaidur, Dianat, Arezoo, Rabczuk, Timon

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 3.12 MB

english, 2016

41

Modelling heat conduction in polycrystalline hexagonal boron-nitride films

Mortazavi, Bohayra, Pereira, Luiz Felipe C., Jiang, Jin-Wu, Rabczuk, Timon

Journal:

Scientific Reports

Year:

2015

Language:

english

File:

PDF, 2.28 MB

english, 2015

42

Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension

Rahaman, Obaidur, Mortazavi, Bohayra, Dianat, Arezoo, Cuniberti, Gianaurelio, Rabczuk, Timon

Journal:

Year:

2017

Language:

english

File:

PDF, 2.97 MB

english, 2017

43

Multiscale modelling of heat conduction in all-MoS 2 single-layer heterostructures

Mortazavi, Bohayra, Rabczuk, Timon

Journal:

Year:

2017

Language:

english

File:

PDF, 2.06 MB

english, 2017

44

Electrical and Thermal Transport in Coplanar Polycrystalline Graphene–hBN Heterostructures

Barrios-Vargas, José Eduardo, Mortazavi, Bohayra, Cummings, Aron W., Martinez-Gordillo, Rafael, Pruneda, Miguel, Colombo, Luciano, Rabczuk, Timon, Roche, Stephan

Journal:

Year:

2017

Language:

english

File:

PDF, 3.15 MB

english, 2017

45

Anisotropic mechanical and optical response and negative Poisson’s ratio in Mo 2 C nanomembranes revealed by first-principles simulations

Mortazavi, Bohayra, Shahrokhi, Masoud, Makaremi, Meysam, Rabczuk, Timon

Journal:

Year:

2017

Language:

english

File:

PDF, 3.39 MB

english, 2017

46

Strong thermal transport along polycrystalline transition metal dichalcogenides revealed by multiscale modeling for MoS 2

Mortazavi, Bohayra, Quey, Romain, Ostadhossein, Alireza, Villani, Aurelien, Moulin, Nicolas, van Duin, Adri C.T., Rabczuk, Timon

Journal:

Applied Materials Today

Year:

2017

Language:

english

File:

PDF, 4.15 MB

english, 2017

47

Ultra high stiffness and thermal conductivity of graphene like C 3 N

Mortazavi, Bohayra

Journal:

Year:

2017

Language:

english

File:

PDF, 5.89 MB

english, 2017

48

Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study

Mortazavi, Bohayra, Rahaman, Obaidur, Ahzi, Said, Rabczuk, Timon

Journal:

Applied Materials Today

Year:

2017

Language:

english

File:

PDF, 3.77 MB

english, 2017

49

Graphene or h-BN paraffin composite structures for the thermal management of Li-ion batteries: A multiscale investigation

Mortazavi, Bohayra, Yang, Hongliu, Mohebbi, Farzad, Cuniberti, Gianaurelio, Rabczuk, Timon

Journal:

Year:

2017

Language:

english

File:

PDF, 2.39 MB

english, 2017

50

Anomalous strain effect on the thermal conductivity of borophene: a reactive molecular dynamics study

Mortazavi, Bohayra, Le, Minh-Quy, Rabczuk, Timon, Pereira, Luiz Felipe C.

Journal:

Physica E: Low-dimensional Systems and Nanostructures

Year:

2017

Language:

english

File:

PDF, 2.39 MB

english, 2017