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Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…

Materials Science · Physics 2009-10-31 Nicola Marzari , David Vanderbilt , Alessandro De Vita , M. C. Payne

The thermodynamic behavior of collapse transition in a fully flexible coarse-grained model of energy polydisperse polymer (EPP), a statistical model of random heteropolymer, is investigated in an implicit solvent by means of molecular…

Soft Condensed Matter · Physics 2025-03-04 Thoudam Vilip Singh , Lenin S. Shagolsem

Graphene has drawn wide attention due to its exceptional thermal conductivity but complete understanding of thermal characteristics of polycrystalline graphene is still elusive to date. For the first time, herein, we have systematically…

Materials Science · Physics 2013-04-26 Young I. Jhon , Myung S. Jhon

The phonon thermal transport properties of eight ternary intermetallic semiconductors are investigated by accounting for higher-order four-phonon scattering, phonon renormalization, and multi-channel thermal transport. The commonly used…

Materials Science · Physics 2022-08-17 Ankit Jain

Tensile tests were carried out by deforming polycrystalline samples of Al-2.5%Mg alloy at four different temperatures in an intermediate strain rate regime of 2x10-4s-1 to 2x10-3s-1. The Portevin-Le Chatelier (PLC) effect was observed…

Materials Science · Physics 2015-05-20 A. Chatterjee , K. L. Murty , N. Gayathri , P. Mukherjee , P. Barat

Organic materials have attracted recent interest as thermoelectric (TE) converters due to their low cost and ease of fabrication. We examine the effects of disorder on the TE properties of semiconducting polymers based on the Gaussian…

Materials Science · Physics 2019-03-15 Meenakshi Upadhyaya , Connor J. Boyle , Dhandapani Venkataraman , Zlatan Aksamija

We calculate the temperature dependent conductivity of graphene in the presence of randomly distributed Coulomb impurity charges arising from the temperature dependent screening of the Coulomb disorder without any phonons. The purely…

Mesoscale and Nanoscale Physics · Physics 2009-05-22 E. H. Hwang , S. Das Sarma

We present measurements of the low-temperature thermal conductivity of a number of polymeric and composite materials from 0.3 to 4 K. The materials measured are Vespel SP-1, Vespel SP-22, unfilled PEEK, 30% carbon fiber-filled PEEK, 30%…

Astrophysics · Physics 2008-08-14 M. C. Runyan , W. C. Jones

The ultra-low thermal conductivity (~0.3 Wm-1K-1) of amorphous epoxy resins significantly limits their applications in electronics. Conventional top-down methods e.g. electrospinning usually result in aligned structure for linear polymers…

Materials Science · Physics 2018-01-16 Shouhang Li , Xiaoxiang Yu , Hua Bao , Nuo Yang

In this study, we calculate the $T$=300 K scattering and thermoelectric transport properties of rhombohedral GeTe using first-principles modeling. The room-temperature phase of GeTe has a layered structure, with cross-plane and in-plane…

Materials Science · Physics 2019-08-07 Vahid Askarpour , Jesse Maassen

The microscopic physics behind low lattice thermal conductivity of single crystal rocksalt lead telluride (PbTe) is investigated. Mode-dependent phonon (normal and umklapp) scattering rates and their impact on thermal conductivity were…

Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…

Controlling the direction and magnitude of both heat and electronic currents using rectifiers has significant implications for the advancement of molecular circuit design. In order to facilitate the implementation of new transport phenomena…

Mesoscale and Nanoscale Physics · Physics 2019-08-02 Galen T. Craven , Dahai He , Abraham Nitzan

The temperature dependence of electric transport properties of single-layer and few-layer graphene at large charge doping is of great interest both for the study of the scattering processes dominating the conductivity at different…

Mesoscale and Nanoscale Physics · Physics 2016-09-02 R. S. Gonnelli , F. Paolucci , E. Piatti , Kanudha Sharda , A. Sola , M. Tortello , Jijeesh R. Nair , C. Gerbaldi , M. Bruna , S. Borini

Understanding the thermal conductivity of polymers under high-pressure conditions is essential for a range of applications, from aerospace and deep-sea engineering to common lubricants. However, the complex relationship between pressure,…

Soft Condensed Matter · Physics 2026-01-12 Otavio Higino Moura de Alencar , James Mu , Marcus Müller , Debashish Mukherji

In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…

Soft Condensed Matter · Physics 2024-05-13 Souradeep Ghosh

The electronic thermal conductivity of graphene and 2D Dirac materials is of fundamental interest and can play an important role in the performance of nano-scale devices. We report the electronic thermal conductivity, $K_{e}$, in suspended…

Mesoscale and Nanoscale Physics · Physics 2013-07-01 S. Yiğen , V. Tayari , J. O. Island , J. M. Porter , A. R. Champagne

All-carbon heterostructures have been produced recently via focused ion beam patterning of single layer graphene. Amorphized graphene is similar to a graphene sheet in which some hexagons are replaced by a combination of pentagonal,…

Materials Science · Physics 2017-04-07 B Mortazavi , Z Fan , LFC Pereira , A Harju , T Rabczuk

We have measured the electrical resistivity ($\rho$) and the thermoelectric power (TEP) of the perchlorate (ClO4^-) doped stretch oriented polyacetylene (PA) film. For the highly conducting samples ($\sigma_{RT} > 41000 S/cm$), the…

Condensed Matter · Physics 2007-05-23 Y. W. Park , E. S. Choi , D. S. Suh

Successful preparation of polymer nanocomposites, exploiting graphene-related materials, via melt mixing technology requires precise design, optimization and control of processing. In the present work, the effect of different processing…

Materials Science · Physics 2017-06-08 S. Colonna , M. M. Bernal , G. Gavoci , J. Gomez , C. Novara , G. Saracco , A. Fina
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