453 citations · 590 across the 8 of their papers we have counts for
8 papers
A first-principles investigation of the equation of states and molecular "weak spots" of -cyclotetramethylene tetranitramine (HMX)
Qing Peng, Suvranu De
We investigate the equation of states of the -polymorph of cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using DFT-D2, a first-principles calculation base…
High resolution SIMS depth profiling of nanolayers
S. V. Baryshev, A. V. Zinovev, C. E. Tripa +4
We report results of high-resolution TOF SIMS (time of flight secondary ion mass spectrometry) depth profiling experiments on a nanolayered structure, a stack of 16 alternating MgO…
Deformation Dilatancy of Molecular Glasses
Qing Peng, Marcel Utz
This paper has been withdrawn by the author due to a crucial sign error in equation 1.
Mechanics properties of Mono-layer Hexagonal Boron Nitride: Ab initio study
Qing Peng, Amir R. Zamiri, Suvranu De
We introduced a method to obtain the continuum description of the elastic properties of mono- layer h-BN through ab initio density functional theory. This thermodynamically rigorou…
Elastic Properties of Hybrid Graphene/Boron Nitride Monolayer
Qing Peng, Amir R. Zamiri, Wei Ji +1
Recently hybridized monolayers consisting of hexagonal boron nitride (h-BN) phases inside graphene layer have been synthesized and shown to be an effective way of opening band gap…
Tunable Band Gaps of Mono-layer Hexagonal BNC Heterostructures
Qing Peng, Amir Zamiri, Suvranu De
Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolaye…
Origin of Pyroelectricity in LiNbO3
Qing Peng, R. E. Cohen
We use molecular dynamics with a first-principles based shell model potential to study pyroelec- tricity in lithium niobate. We find that the primary pyroelectric effect is dominan…
A comparative study of fracture in Al: quantum mechanical vs. empirical atomistic description
Qing Peng, Gang Lu
A comparative study of fracture in Al is carried out by using quantum mechanical and empirical atomistic description of atomic interaction at crack tip. The former is accomplished…