Rensselaer Polytechnic Institute | Mechanical and Aerospace Engineering

Abstract We investigate the mechanical properties of proposed graphene-like hexagonal gallium nitride monolayer (g-GaN) using first-principles calculations based on densityfunctional theory. Compared to the graphene-like hexagonal boron... more

We investigated the effect of the hydrogenation of graphene to graphane on its mechanical properties using first-principles calculations based on density-functional theory. The hydrogenation reduces the ultimate strengths in all three... more

We investigate the strain effect on radiation hardness in hexagonal boron nitride (h-BN) monolayers using density functional theory calculations. Both compressive and tensile strains are studied in elastic domains along the zigzag,... more

The ability to perform quantum simulations of materials properties over length scales that are relevant to experiments represents a grand challenge in computational materials science. If one could treat multimillions or billions of... more

Abstract A multiscale quasicontinuum density functional theory method is used to study the solid solution effect on dislocation nucleation during nanoindentation. Specifically, an Al thin film with Mg impurities is considered. We find... more

Combing computational efficiency and accuracy, quantum mechanic/molecular mechanic (QM/MM) methods are promising for understanding and predicting materials properties at atomic scales. We present a general QM/MM method that can be... more

ABSTRACT We investigate the structure and mechanical properties of proposed graphene-like hexagonal thallium nitride monolayer (g-TlN) using first-principles calculations based on density-functional theory. Compared to graphene-like... more

Page 1. Qing Peng Localization of Plastic Shear Events in Glassy Materials Qing Peng Department of Physics University of Connecticut Oct 14, 2005 Page 2. Qing Peng Motion – Edge dislocation Applied shear Page 3. Qing Peng Motivation Page... more

Using density functional theory (DFT) calculations we found that hexagonal boron nitride monolayer (h-BN) shows a non-linear elastic deformation up to an ultimate strength followed by a strain softening to the failure. To develop a... more

Abstract In the electronic packaging industrial, capillary processes are used to draw the underfill material into the gap between chip and substrate. The process of such capillary flow is complex. The parameters to describe the procedure... more

We use molecular dynamics with a first-principles-based shell model potential to study pyroelectricity in lithium niobate. We find that the primary pyroelectric effect is dominant, and pyroelectricity can be understood simply from the... more

Despite the ever increasing computational power, modeling, and simulation of complex material problems at atomic level still remain a challenge. 1 For example, quantum mechanics (QM) is mandatory for a proper treatment of bond breaking,... more

Abstract An algorithm is introduced for the molecular simulation of constant-pressure plastic deformation in amorphous solids at zero temperature. This allows to directly study the volume changes associated with plastic deformation... more

This paper reports the relative stability of various configurations of self-interstitial atoms (SIAs) in hcp-Zr, based on density-functional-theory calculations. In contrast to literature reports of confusing and sometimes contradicting... more

We investigate the mechanical properties, including high order elastic constants, of the graphene-like hexagonal zinc oxide monolayer (g-ZnO) using first-principles calculations based on density-functional theory. Compared to the... more

We investigated the mechanical properties of graphyne monolayer using first-principles calculations based on the Density Functional Theory. Graphyne has a relatively low in-plane Young's modulus (162 N/m) and a large Poisson ratio (0.429)... more

Abstract Recently, hybridized monolayers consisting of hexagonal boron nitride (h-BN) phases inside a graphene layer have been synthesized and shown to be an effective way of opening band gap in graphene monolayers (Ci et al. in Nat Mater... more

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 with the density functional theory (DFT) based... more

QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics... more

Modern nanotechnology can build advanced functional materials in molecular level in nanoscales. The computer modeling and simulations are very important in such materials design. The ability to perform quantum simulations of materials... more

Mechanical and Aerospace Engineering

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