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Molecular dynamics simulations of thiolate-protected and solvated gold nanoparticles were carried out in the presence of a non-equilibrium heat flux between the solvent and the core of the particle. The interfacial thermal conductance ($G$)…

Chemical Physics · Physics 2016-01-14 Kelsey M. Stocker , Suzanne M. Neidhart , J. Daniel Gezelter

The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling…

Materials Science · Physics 2020-12-03 Aleandro Antidormi , Luciano Colombo , Stephan Roche

The presence of interfaces in semiconductor devices substantially hinders thermal transport, contributing disproportionately to the overall thermal resistance. However, approaches to enhance interfacial thermal transport remain scarce…

Mesoscale and Nanoscale Physics · Physics 2025-11-18 Yizhe Liu , Bo Sun

The acoustic mismatch model and the diffuse mismatch model have been widely used to predict the thermal interface conductance. However, the acoustic mismatch model (diffuse mismatch model) is based on the hypothesis of a perfectly smooth…

Mesoscale and Nanoscale Physics · Physics 2018-12-10 Yingying Zhang , Dengke Ma , Yi Zang , Nuo Yang

The deposition of a thin oxide layer at metal/semiconductor interfaces has been previously reported as a means of reducing contact resistance in 2D electronics. Using X-ray photoelectron spectroscopy with in-situ Ti deposition, we fabricate…

Materials Science · Physics 2019-10-10 Keren M. Freedy , David H. Olson , Patrick E. Hopkins , Stephen J. McDonnell

Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From the microscopic perspective, interfacial phonon…

Mesoscale and Nanoscale Physics · Physics 2017-05-24 Chengyun Hua , Xiangwen Chen , Navaneetha K. Ravichandran , Austin J. Minnich

Thermal transport of nanocrystalline Si is of great importance for the application of thermoelectrics. A better understanding of the modal thermal conductivity of nanocrystalline Si will be expected to benefit the efficiency of…

Materials Science · Physics 2023-03-15 Lina Yang , Yi Jiang , Yanguang Zhou

An approach is presented for the atomistic study of phonon transport in real dielectric nanowires via Green functions. The formalism is applied to investigate the phonon flow through nanowires coated by an amorphous material. Examples for a…

Materials Science · Physics 2007-05-23 N. Mingo , Liu Yang

The role of graded interfaces between materials in a cylindrical free-standing quantum wire with longitudinal heterostructures is theoretically investigated, by solving the Schr\"odinger equation within the effective mass approximation.…

Mesoscale and Nanoscale Physics · Physics 2011-05-06 Andrey Chaves , J. A. K. Freire , G. A. Farias

The thermal conductivity of Functionally Graded Materials (FGMs) can be efficiently designed through topology optimization to obtain thermal meta-structures that actively steer the heat flow. Compared to conventional analytical design…

Computational Engineering, Finance, and Science · Computer Science 2024-12-04 Chintan Jansari , Stéphane P. A. Bordas , Marco Montemurro , Elena Atroshchenko

We have developed an efficient scalable kernel method for thermal transport in open systems, with which we have computed the thermal conductance of a junction between bulk silicon and silicon nanowires with diameter up to 10 nm. We have…

Mesoscale and Nanoscale Physics · Physics 2015-05-27 Ivan Duchemin , Davide Donadio

Cross-sectional transmission electron microscopy (TEM) is used to characterize an amorphous layer observed at the interface in graphite and graphene films grown via thermal decomposition of C-face 4H-SiC. The amorphous layer does not to…

Materials Science · Physics 2015-05-28 R. Colby , M. L. Bolen , M. A. Capano , E. A. Stach

The emergence of data-driven science has opened up new avenues for understanding the thermophysical properties of materials. For decades, alloys are known to possess very low thermal conductivity, but the extreme thermal conductivity can be…

Applied Physics · Physics 2020-04-21 Jiahao Yan , Han Wei , Han Xie , Xiaokun Gu , Hua Bao

Overheating is a critical bottleneck limiting the performance and reliability of next-generation high-power and high-frequency electronics. Interfacial thermal resistance constitutes a significant portion of the total thermal resistance. In…

Mesoscale and Nanoscale Physics · Physics 2026-02-17 Jinwen Liu , Zifeng Huang , Lina Yang , Yachao Zhang , Xingqiang Zhang , Kun Zhang , Xufei Guo , Yuxiang Wang , Hong Zhou , Jincheng Zhang , Wei Wang , Yue Hao , Zhe Cheng

We study ballistic interfacial thermal transport across atomic junctions. Exact expressions for phonon transmission coefficients are derived for thermal transport in one-junction and two-junction chains, and verified by numerical…

Materials Science · Physics 2011-03-02 Lifa Zhang , Pawel Keblinski , Jian-Sheng Wang , Baowen Li

We demonstrate theoretically that interface engineering can drive Germanium, one of the most commonly-used semiconductors, into topological insulating phase. Utilizing giant electric fields generated by charge accumulation at GaAs/Ge/GaAs…

Mesoscale and Nanoscale Physics · Physics 2015-06-17 Dong Zhang , Wenkai Lou , Maosheng Miao , Shou-cheng Zhang , Kai Chang

We report the first ever accurate theoretical prediction of thermal conductance of any material interface. Thermal interfacial conductance of aluminum (Al)-sapphire ({\alpha}-Al2O3) interface along crystal directions (111) Al || (0001)…

In this work we present a molecular dynamics investigation of thermal transport in a silica-gallium nitride nanocomposite. A surprising enhancement of the thermal conductivity for crystalline volume fractions larger than 5% is found, which…

Metal-semiconductor interfaces play a central role in micro and nano-electronic devices as heat dissipation or temperature drop across these interfaces can significantly affect device performance. Prediction of accurate thermal boundary…

Materials Science · Physics 2026-03-13 Mayur Singh , Lokanath Patra , Chengyang Zhang , Greg MacDougall , Suman Datta , David Cahill , Satish Kumar

Phonon transmission across an interface between dissimilar crystalline solids is calculated using molecular dynamics simulations with interatomic force constants obtained from first principles. The results reveal that although inelastic…

Computational Physics · Physics 2015-06-09 Takuru Murakami , Takuma Hori , Takuma Shiga , Junichiro Shiomi