Results 71 to 80 of about 8,521,646 (245)
Lubricants, 2018 The sliding behavior of an amorphous silica sample between two rigid surfaces is in the focus of the present paper. Molecular Dynamics using a classical Tersoff’s potential and a recently developed ReaxFF potential was applied for simulating ...
Andrey I. Dmitriev +2 more
doaj +1 more source
Leveraging Mechanical Resonances for the Selection of Promising Materials in Complex Phase Spaces
Advanced Materials Technologies, EarlyView.A central challenge in materials science is the design of new functional materials with enhanced performance for targeted applications. This paper demonstrates that “listening” to materials through measuring their mechanical resonances is a rich, and largely untapped, platform for the rapid identification of promising novel compounds and a powerful ...
Christopher A. Mizzi +4 more
wiley +1 more source
Towards universal neural network interatomic potential
Journal of Materiomics, 2023 So Takamoto +3 more
doaj +1 more source
Ultrafast Laser‐Induced Interatomic Forces in Magnetostrictive Metals
Advanced ScienceFemtosecond photoexcitation can abruptly redistribute electrons and trigger a series of transient nonequilibrium processes, among which ultrafast interatomic forces play a pivotal role in determining the structural and functional characteristics of ...
Xiaoxue Zeng +9 more
doaj +1 more source
Advanced Science, EarlyView.Temperature‐dependent electron diffraction on tin monochalcogenides demonstrates a gradual displacive transformation between ferroelectric and paraelectric phases with significant variability in lattice constants and Curie temperature (TC). Periodic variations exist even between domains in individual crystals, implying a domain‐specific Curie ...
Peter Sutter, Eli Sutter
wiley +1 more source
Advanced Science, EarlyView.This study achieves anisotropic thermal expansion tuning in Nd2(Co1‐xFex)17‐yCry compounds via a magnetoelastic strategy. Variable‐temperature synchrotron X‐ray diffraction reveals that increased Fe content induces switchable lattice responses. Compositional control reduces the volume expansion coefficient αV by 20% (x═0.7) and modulates TC (442–625 K),
Jiayuan Li +8 more
wiley +1 more source
Sustainable Materials Design With Multi‐Modal Artificial Intelligence
Advanced Science, EarlyView.Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu +8 more
wiley +1 more source
Effect of Interatomic Potential on Melting Point and Thermal Expansion of a Transition Metal
, 2000 The present study investigated the relationship between the interatomic potential and the thermal properties, including the melting point and the thermal expansion, by using molecular dynamics simulations.
Ozaki, Koichi +8 more
core +1 more source
A new determination method of interatomic potential for sodium silicate glass simulations [PDF]
, 2017 application/pdfAn interatomic potential for the classical molecular dynamics (MD) simulation of sodium silicate glasses was proposed. The ionic charges for this interatomic potential were determined by Mulliken population analysis via the density ...
澤口, 直哉 +8 more
core +1 more source
Advanced Science, EarlyView.Short‐range order in 2D transition metal dichalcogenides is revealed as a new design paradigm. Driven by chemical affinity and atomic size, it governs properties across scales. Weak ordering tunes site‐resolved magnetism and d‐band centers, while strong ordering eliminates gap states to open band gaps.
Hanyu Liu +3 more
wiley +1 more source