Results 111 to 120 of about 119,471 (294)

DOF phase separation of the Lennard-Jones fcc(111) surface

, 1999
Recent lattice model calculations have suggested that a full-layered crystal surface may undergo, under canonical (particle-conserving) conditions, a preroughening-driven two-dimensional phase separation into two disordered flat (DOF) regions, of ...
Broughton, Broughton, C.S. Jayanthi, Celestini, Celestini, Chen, Chen, Dash, Day, den Nijs, Denier van der Gon, E. Tosatti, F. Celestini, F. Ercolessi, Jagla, Jayanthi, Levi, Mazzeo, Naghizadeh, Nikas, Phillips, Prasad, Prestipino, Prestipino, Prestipino, Rieutord, Rommelse, Rosato, Stoltze, Valkealahti, Weichman, Youn, Youn   +32 more
core   +4 more sources

Atomistic Mechanisms Triggered by Joule Heating Effects in Metallic Cu‐Bi Nanowires for Spintronics

Advanced Materials, EarlyView.
Bi doped metallic Cu nanowires are promising for spintronics thanks to the stabilization of a giant spin Hall effect. However, heat resulting from current injection forces Bi to leave solution, forcing segregation into monoatomic decorations which evolve into coherent crystalline aggregates.
Alejandra Guedeja‐Marrón, Juan Ignacio Beltrán, Matilde Saura‐Múzquiz, Paolo Perna, M. Carmen Muñoz, Lucas Pérez, Maria Varela   +6 more
wiley   +1 more source

Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory

, 2015
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc) geometries.
Johansson, Börje, Koepernik, Klaus, Li, Xiaoqing, Richter, Manuel, Schönecker, Stephan, Vitos, Levente   +5 more
core   +1 more source

The Possibility of New Complex Magnet Materials

Advanced Materials, EarlyView.
The quest for stronger magnets enters a new era. With the developments of AI‐driven materials discovery, computational prediction of magnetic properties, and autonomous laboratories, researchers can now explore millions of untested structures. Discovery of next‐generation ultra‐powerful magnets – critical for electric vehicles, renewable energy, and ...
G. Jeffrey Snyder
wiley   +1 more source

Phase diagram of softly repulsive systems: The Gaussian and inverse-power-law potentials

, 2005
We redraw, using state-of-the-art methods for free-energy calculations, the phase diagrams of two reference models for the liquid state: the Gaussian and inverse-power-law repulsive potentials. Notwithstanding the different behavior of the two potentials
Franz Saija, Frenkel D., Paolo V. Giaquinta, Pusey P. N., Santi Prestipino   +4 more
core   +1 more source

FORMATION AND EVOLUTION OF FCC PHASE IN TITANIUM NANOPARTICLES

Acta Physica Sinica, 1995
Titanium nanoparticles were synthesized by gas condensation method, where the particles with different average diameters were obtained by varying the gas pressure in the atmosphere of argon and helium, respectively.
null YANG MING-CHUAN, null XU JIAN, null SUN XIU-KUI, null WEI WEN-DUO, null HU ZHUANG-LING   +4 more
openaire   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

An FCC phase in a metastable β-titanium alloy

Philosophical Magazine Letters, 2014
A new face-centred-cubic phase is reported here in a metastable β-titanium alloy with an equilibrium α–β structure, formed due to solution treatment and ageing. The face-centred-cubic phase is located inside the close-packed-hexagonal α-phase and has an orientation relationship with α-phase.
R. Sarkar, P. Ghosal, K.S. Prasad, T.K. Nandy, K.K. Ray   +4 more
openaire   +1 more source

Suppressing Metal–Molecule Charge Transfer With a Phosphorus Interlayer

Advanced Materials Interfaces, EarlyView.
Phosphorus forms stable reconstructions with remarkable properties on various metal substrates. Here, using a spectroscopic approach, its role as an effective buffer layer on Cu(110) is demonstrated, preventing charge transfer to adsorbed Zn‐tetraphenylporphyrins (ZnTPP).
Mattia Bassotti, Luca Floreano, Luca Schio, Sergio Salaverria, Dimas G. de Oteyza, Giacomo Giorgi, Frederik Schiller, Alberto Verdini   +7 more
wiley   +1 more source

Modulating Ru-Co bond lengths in Ru1Co single-atom alloys through crystal phase engineering for electrocatalytic nitrate-to-ammonia conversion

Nature Communications
Single atom alloys (SAAs) with maximum atomic efficiency and uniform active sites show great promise for heterogeneous catalytic applications. Meanwhile, crystal phase engineering has granered significant interest due to tailored atomic arrangements and ...
Xiaojuan Zhu, Yi-Chi Wang, Kaiyu Qu, Leyang Song, Jing Wang, Yushuang Gong, Xiang Liu, Cheng-Fei Li, Shiling Yuan, Qipeng Lu, An-Liang Wang   +10 more
doaj   +1 more source