Anisotropic mechanical response, high negative thermal expansion, and outstanding dynamical stability of biphenylene monolayer revealed by machine-learning interatomic potentials

First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials

(2021) Bohayra Mortazavi et al.   ADVANCED MATERIALS

Investigating mechanical properties and thermal conductivity of 2D carbon-based materials by computational experiments

(2021) Luiz Felipe C. Pereira   COMPUTATIONAL MATERIALS SCIENCE

Computation of the Thermal Expansion Coefficient of Graphene with Gaussian Approximation Potentials

(2021) İlker Demiroğlu et al.   Journal of Physical Chemistry C

Biphenylene network: A nonbenzenoid carbon allotrope

(2021) Qitang Fan et al.   SCIENCE

Feed-Forward Neural Networks for Failure Mechanics Problems

(2021) Fadi Aldakheel et al.   Applied Sciences-Basel

Exploring thermal expansion of carbon-based nanosheets by machine-learning interatomic potentials

(2021) Bohayra Mortazavi et al.   CARBON

Density functional theory driven phononic thermal conductivity prediction of biphenylene: A comparison with graphene

(2021) Harish P. Veeravenkata et al.   CARBON

Thermal transport in planar sp2-hybridized carbon allotropes: A comparative study of biphenylene network, pentaheptite and graphene

(2021) Penghua Ying et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

Investigation of biaxial strain behavior and phonon-limited mobility for γ graphyne: First-principles calculation

(2021) Ye Su et al.   JOURNAL OF APPLIED PHYSICS

Origin of phonon-limited mobility in two-dimensional metal dichalcogenides

(2021) Hao Chang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A machine-learning-based investigation on the mechanical/failure response and thermal conductivity of semiconducting BC2N monolayers

(2021) Bohayra Mortazavi et al.   CARBON

Structure prediction drives materials discovery

(2019) Artem R. Oganov et al.   Nature Reviews Materials

A novel approach to calculate thermal expansion of graphene: Molecular dynamics study

(2017) Hamid Ghasemi et al.   European Physical Journal Plus

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Griffith Criterion for Brittle Fracture in Graphene

(2015) Hanqing Yin et al.   NANO LETTERS

Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones

(2015) Zhenhai Wang et al.   NANO LETTERS

Fracture toughness of graphene

(2014) Peng Zhang et al.   Nature Communications

A computational library for multiscale modeling of material failure

(2013) Hossein Talebi et al.   COMPUTATIONAL MECHANICS

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

The electronic properties of graphene

(2009) A. H. Castro Neto et al.   REVIEWS OF MODERN PHYSICS

Extremely high thermal conductivity of graphene: Prospects for thermal management applications in nanoelectronic circuits

(2008) S. Ghosh et al.   APPLIED PHYSICS LETTERS

Superior Thermal Conductivity of Single-Layer Graphene

(2008) Alexander A. Balandin et al.   NANO LETTERS

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

(2008) C. Lee et al.   SCIENCE