Results 81 to 90 of about 8,369 (238)
Molecular Dynamics Simulations of Deformation Behaviour of Gold Nanowires
Journal of Nanotechnology, 2019 Metallic nanowires show great potential for applications in miniaturization of electronic devices due to their extraordinary mechanical strength and electrical properties.
S. K. Joshi +3 more
doaj +1 more source
To Be or Not to Be Eutectic: Anomalous Glass Forming Ability Governed by Melt Structural Complexity
Advanced Science, EarlyView.Challenging the eutectic rule, congruently melting Ti–Cu alloys show greater glass‐forming ability than their eutectic counterparts. This arises from the congruent melt's structural complexity: higher cluster diversity and stronger inter‐cluster correlations from entropy–enthalpy competition.
Wei Chen +18 more
wiley +1 more source
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2020 In this work, the previously formulated mesoscopic model of a cysteine-silver solution, in which silver mercaptide clusters are considered as hard «sticky» spheres, is implemented on the basis of the LAMMPS software package.
M.D. Malyshev +2 more
doaj +1 more source
LAMMPS with In Situ Analysis with an Argobots Backend
, 2020 <p>LAMMPS modified to enable in situ analysis with M:N threads with an Argobots backend.</p ...
Shiina, Shumpei +3 more
core +1 more source
Photo‐Induced Stepwise Liquid Crystal Phase Transition Enabled by Hydrazone Photoswitch
Advanced Science, EarlyView.A judiciously designed bistable hydrazone photoswitch enables a photo‐induced stepwise “order‐disorder” phase transition in liquid crystals. The linear‐to‐bent isomerization disrupts molecular packing, allowing precise tuning of phase transition temperatures.
Shijie Liu +11 more
wiley +1 more source
Mie–FH: A quantum corrected pair potential in the LAMMPS simulation package for hydrogen mixtures
SoftwareXSeveral knowledge gaps on the properties and behavior of hydrogen must be closed to realize its widespread use as a clean fuel and reduction agent.
Thuat T. Trinh +3 more
doaj +1 more source
Известия Алтайского государственного университета, 2018 В статье рассматриваются некоторые аспекты применения программного пакета LAMMPS, реализующего в своей основе метод молекулярной динамики (МД), с помощью которого моделируется процесс распространения волны горения по образцу в виде пакета чередующихся ...
В.И. Иордан +2 more
doaj +1 more source
, 2022 This dataset includes: 01_VASP: Input files for density functional theory molecular dynamics simulations using VASP 02_DP-GEN: Input files for generating training datasets using DP-GEN 03_DeePMD: Input files and datasets for constructing neural network
Liang Yuan (8399214)
core +1 more source
Atomic‐Scale Mechanisms of Anisotropic Thermal Decomposition in GeSn Alloys With Stepwise Pinning
Advanced Electronic Materials, EarlyView.Combining in situ TEM with DFT calculations, this work elucidates atomic‐scale anisotropic thermal decomposition in GeSn films, identifying laminar receding in defect‐free regions and stepwise pinning at stacking faults. Driven by crystallographic anisotropy and defect‐mediated energetic penalties, these findings establish a physical framework for ...
YiXin Wang +6 more
wiley +1 more source
SKRIP KODE INPUT LAMMPS UNTUK SIMULASI DINAMIKA MOLEKULAR PENENTUAN TEMPERATUR LEBUR PADUAN NITINOL [PDF]
, 2018 Skrip Kode Input Lammps Untuk Simulasi Dinamika Molekular Penentuan Temperatur Lebur Paduan Nitinol. Skrip input ini dikembangkan dari software opensource dan kombinasi skrip- skrip code dalam software opensource Lammps yang membantu kita dalam Simulasi ...
Buntoro, Ghulam Asrofi
core