Zobrazeno 1 - 10
of 602
pro vyhledávání: '"Ugwumadu, A"'
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model (periodic i
Externí odkaz:
http://arxiv.org/abs/2412.14270
With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity (SPTC) th
Externí odkaz:
http://arxiv.org/abs/2410.03332
The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the face-centere
Externí odkaz:
http://arxiv.org/abs/2401.02348
This paper explores the transport properties of aluminum-carbon composite material via ab initio methods. Interfacial and electronic dynamics of the aluminum-graphene interface structure were investigated using models of amorphous graphene added to a
Externí odkaz:
http://arxiv.org/abs/2311.17649
Commercial titanium dioxide is successfully plasma-treated under ambient conditions for different time periods, leading to reduced crystallite size and the creation of oxygen vacancies. Density functional theory-based calculations reveal the emergenc
Externí odkaz:
http://arxiv.org/abs/2309.01326
Autor:
Morrow, Joe D., Ugwumadu, Chinonso, Drabold, David A., Elliott, Stephen R., Goodwin, Andrew L., Deringer, Volker L.
The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such "dangling-
Externí odkaz:
http://arxiv.org/abs/2308.16868
Autor:
Ugwumadu, C., Olson III, R., Smith, N. L., Nepal, K., Al-Majali, Y., Trembly, J., Drabold, D. A.
This study describes computer simulations of carbonization and graphite formation, including the effects of hydrogen, nitrogen, oxygen, and sulfur. We introduce a novel technique to simulate carbonization, "Simulation of Thermal Emission of Atoms and
Externí odkaz:
http://arxiv.org/abs/2308.16091
We investigate the electronic transport properties of copper-graphene composites using a density-functional framework. Conduction in composites by varying the interface distance of a copper/graphene/copper (Cu/G/Cu) interface models was studied. The
Externí odkaz:
http://arxiv.org/abs/2211.16625
Amorphous carbon nanotubes (a-CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gaussian Approximation Potential [Phys. Rev. B 95, 094203 (2017)]. The im
Externí odkaz:
http://arxiv.org/abs/2210.05045
This paper focuses on the structural, electronic, and vibrational features of amorphous graphite [R. Thapa $\textit{et. al.}$, Phys. Rev. Lett. 128, 236402 (2022)]. The structure order in amorphous graphite is discussed and compared with graphite and
Externí odkaz:
http://arxiv.org/abs/2208.13892