Results 31 to 40 of about 48,440 (236)

First-principles thermoelasticity of bcc iron under pressure

, 2006
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the first-principles linear ...
G. Fiquet, G. Simmons, I. Jackson, O. L. Anderson, R. E. Cohen, R. E. Cohen, Xianwei Sha   +6 more
core   +1 more source

Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite [PDF]

, 2010
As assemblies of graphene sheets, carbon nanotubes, and fullerenes become components of new nanotechnologies, it is important to be able to predict the structures and properties of these systems.
Goddard, William A., III, Karasawa, Naoki, Pascal, Tod A.   +2 more
core   +2 more sources

Engineered Protein‐Based Ionic Conductors for Sustainable Energy Storage Applications

Advanced Materials, EarlyView.
Rational incorporation of charged residues into an engineered, self‐assembling protein scaffold yields solid‐state protein films with outstanding ionic conductivity. Salt‐doping further enhances conductivity, an effect amplified in the engineered variants. These properties enable the material integration into an efficient supercapacitor.
Juan David Cortés‐Ossa, Paolo Blesio, Marcial Fernandez‐Castro, Lisa Almonte, Maxence Fernandez, Mantas Liutkus, Perumal Pandurangan, Carlos Sabater, Aitor Villaverde, Manuel Melle‐Franco, Nurit Ashkenasy, Felipe Jiménez‐Ángeles, M. Carmen Morant‐Miñana, M. Reyes Calvo, Aitziber L. Cortajarena   +14 more
wiley   +1 more source

Finite temperature elastic constants of paramagnetic materials within the disordered local moment picture from ab initio molecular dynamics calculations

, 2016
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics (DLM-MD ...
Abrikosov, Igor A., Alling, Björn, Mozafari, Elham, Shulumba, Nina, Steneteg, Peter   +4 more
core   +2 more sources

A Functional 2D Carbon Allotrope Combining Nanoporous Graphene and Biphenylene Segments

Advanced Materials, EarlyView.
The synthesis of a novel nanoporous graphene (NPG) is reported with biphenylene segments via thermal fusion of 12‐armchair porous graphene nanoribbons grown on gold surfaces. Characterization using STM, AFM, and DFT reveals low‐defect semiconducting behaviour and tunable band gaps.
Paula Angulo‐Portugal, Martin Irizar, Longfeng Huang, Mamun Sarker, Mustafa A. Ashoush, Zakaria M. Abd El‐Fattah, Johannes Barth, Frederik Schiller, Afaf El‐Sayed, Fei Gao, Dimas G. de Oteyza, Alexander Sinitskii, Aran Garcia‐Lekue, Martina Corso, Ignacio Piquero‐Zulaica   +14 more
wiley   +1 more source

Elastodynamics of radially inhomogeneous spherically anisotropic elastic materials in the Stroh formalism

, 2011
A method is presented for solving elastodynamic problems in radially inhomogeneous elastic materials with spherical anisotropy, i.e.\ materials such that $c_{ijkl}= c_{ijkl}(r)$ in a spherical coordinate system ${r,\theta,\phi}$.
Hu H. C., Jolliffe A. E., Lekhnitskii S. G., Morse P. M., Pease M. C., Ting T. C. T., Wasow W., Wu J. J.   +7 more
core   +1 more source

Spin‐Split Edge States in Metal‐Supported Graphene Nanoislands Obtained by CVD

Advanced Materials, EarlyView.
Combining STM measurements and ab‐initio calculations, we show that zig‐zag edges in graphene nanoislands grown on Ni(111) by CVD retrieve their spin‐polarized edge states after intercalation of a few monolayers of Au. ABSTRACT Spin‐split states localized on zigzag edges have been predicted for different free‐standing graphene nanostructures.
Michele Gastaldo, Masoud Mansouri, Carlos Garcia‐Fernandez, Daniel Sánchez‐Portal, Aran Garcia‐Lekue, Gustavo Ceballos, Aitor Mugarza   +6 more
wiley   +1 more source

Magnetic phase diagram of antiferroquadrupole ordering in HoB2C2

, 2005
The magnetic phase diagram for antiferro-quadrupole (AFQ) ordering in tetragonal HoB$_2$C$_2$ has been investigated by measurements of elastic constants $C_{11}$, $C_{44}$ and $C_{66}$ in fields along the basal $x$-$y$ plane as well as the principal [001]
A. Tobo, Giyuu Kido, H. Yamauchi, H. Yamauchi, J. M. Effantin, K. Segawa, Kazuya Suzuki, M. Akatsu, Osamu Suzuki, P. Thalmeier, Ryuta Watanuki, T. Goto, T. Matsumura, Tatsuya Yanagisawa, Terutaka Goto, Yuichi Nemoto   +15 more
core   +1 more source

First-principle insight into the structural, electronic, elastic and optical properties of Cs-based double perovskites Cs2XCrCl6 (X = K, Na)

RSC Advances, 2023
This study communicates the theoretical investigations on the cubic double perovskite compounds Cs2XCrCl6 (X = K or Na). Density functional theory (DFT) calculations were carried out using the TB-mBJ approximation. These compounds were found to be stable
J. Al-Humaidi, A. Ullah, Naimat Ullah Khan Khan, J. Iqbal, S. Khan, A. Algahtani, V. Tirth, T. Al‐Mughanam, M. Refat, A. Zaman   +9 more
semanticscholar   +1 more source

COFs on MOFs: Layer‐by‐Layer Synthesis of MOF@COF Nanoparticles with Synergistic Adsorption

Advanced Materials, EarlyView.
A layer‐by‐layer strategy enables the growth of crystalline covalent organic framework (COF) shells on metal–organic framework nanoparticles, creating core–shell structures with tunable porosity. Ordered interstitial mesopores are formed during shell growth, which are connected with the COF's intrinsic micropores, thereby enhancing water sorption. This
Ana Guillem‐Navajas, Lucía Torrico‐García‐Viso, Jose Antonio Suárez del Pino, Nekane Aramburu‐Merino, Pilar Segovia, Enrique G. Michel, Josep Puigmartí‐Luis, Enrique Velasco, Pedro Tarazona, Daniel Maspoch, David Rodríguez‐San‐Miguel, Félix Zamora   +11 more
wiley   +1 more source