Volumetric strain can be divided into two parts: strain due to bond distance change and strain due to vacancy sources and sinks. In this paper, efforts are focused on studying the atomic lattice strain due to a vacancy in an FCC metal lattice with molecular dynamics simulation (MDS). The result has been compared with that from a continuum mechanics method. It is shown that using a continuum mechanics approach yields constitutive results similar to the ones obtained based purely on molecular dynamics considerations.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2705517 | PMC |
| http://dx.doi.org/10.3390/ijms10062798 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Hydrogen-Bonding-Driven Design of Organic-Inorganic Hybrid Ferroelastics with Reversible Photoisomerization.
Inorg Chem
January 2025
Department of Chemistry & CICECO-Aveiro Institute of Materials, University of Aveiro, 3810-193 Aveiro, Portugal.
The development of photoresponsive ferroelastics, which couple light-induced macroscopic mechanical and microscopic domain properties, represents a frontier in materials science with profound implications for advanced functional applications. In this study, we report the rational design and synthesis of two new organic-inorganic hybrid ferroelastic crystals, (MA)(MeN)[Fe(CN)(NO)] (MA = methylammonium) () and (MA)(MeNOH)[Fe(CN)(NO)] (), using a dual-organic molecular design strategy that exploits hydrogen-bonding interactions for tailoring ferroelastic properties. Specifically, exhibits a two-step phase transition at 138 and 242 K, while the introduction of a hydroxyl group in stabilizes its ferroelastic phase to a significantly higher temperature, achieving a phase transition at 328 K, 86 K above that of .
View Article and Find Full Text PDFDynamic tuning of terahertz atomic lattice vibration via cross-scale mode coupling to nanomechanical resonance in WSe membranes.
Microsyst Nanoeng
January 2025
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu, 610054, China.
Nanoelectromechanical systems (NEMS) based on atomically-thin tungsten diselenide (WSe), benefiting from the excellent material properties and the mechanical degree of freedom, offer an ideal platform for studying and exploiting dynamic strain engineering and cross-scale vibration coupling in two-dimensional (2D) crystals. However, such opportunity has remained largely unexplored for WSe NEMS, impeding exploration of exquisite physical processes and realization of novel device functions. Here, we demonstrate dynamic coupling between atomic lattice vibration and nanomechanical resonances in few-layer WSe NEMS.
View Article and Find Full Text PDFCoherent Strain-Inhibiting Phase Construction of Lithium-Rich Manganese-Based Oxide Toward High Mechanochemical Stability.
J Am Chem Soc
January 2025
Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
A layered lithium-rich manganese-based oxide cathode, containing 3̅ (LiTMO, TM = Mn, Ni, Co) and 2/ (LiMnO) nanodomains, utilizes both transition metals and oxygen redox to yield substantial energy density. However, the inherent heterogeneous nature and distinct nanodomain redox chemistries of layered lithium-rich oxides will inevitably cause pernicious lattice strain and structural displacement, which can hardly be eliminated by conventional doping or coating strategies and result in accelerated performance decay. Herein, we incorporate a strain-inhibiting perovskite phase coherently grown within the layered structure to effectively restrain the displacement and lattice strain during uneven Li-ion extraction.
View Article and Find Full Text PDFLattice thermal conductivity in CrSBr: the effects of interlayer interaction, magnetic ordering and external strain.
J Phys Condens Matter
January 2025
South China Normal University, School of Physics, Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, Guangdong Basic Research Center of Excellence for Structure and Fundamental Interactions of Matter, Guangzhou, 510631, CHINA.
With the continuous development of digital information and big data technologies, the ambient temperature and heat generation during the operation of magnetic storage devices play an increasingly crucial role in ensuring data security and device stability. In this study, we examined the lattice thermal conductivity of the van der Waals magnetic semiconductor CrSBr from bulk to monolayer structures using first-principles calculations and the phonon Boltzmann transport equation. Our results indicated that lattice thermal conductivity show anisotropy and CrSBr bilayer exhibits lower thermal conductivity at all temperatures.
View Article and Find Full Text PDFOptical signatures of lattice strain in chemically doped colloidal quantum wells.
Nat Commun
January 2025
LUMINOUS! Centre of Excellence for Semiconductor Lighting and Displays, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore, Singapore.
Lattice strain plays a vital role in tailoring the optoelectronic performance of colloidal nanocrystals (NCs) with exotic geometries. Although optical identifications of lattice strain in irregular-shaped NCs or hetero-structured NCs have been well documented, less is known about optical signatures of the sparsely distributed lattice mismatch in chemically-doped NCs. Here, we show that coherent acoustic phonons (CAPs) following bandgap optical excitations in Cu-doped CdSe colloidal quantum wells (CQWs) offer a unique platform for indirectly measuring the dopant-induced lattice strain.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!