Search Results - "Interatomic angles"

Ultrafast electron dynamics in laser-driven warm dense gold.

Authors: Kaplan, M. Cao, J.

Source: Journal of Applied Physics; 7/7/2026, Vol. 140 Issue 1, p1-19, 19p

Twinnability in face-centered cubic metallic solids based on electronic band structure.

Authors: Matsunaga, Tetsuya Sato, Eiichi

Source: Applied Physics Letters; 5/11/2026, Vol. 128 Issue 19, p1-4, 4p

Electron localization in Janus structure enhances phonon thermal transport in M2C (M = V, Nb, Ta) MXene.

Authors: Cao, Tianfu Wang, Xiaoxia Wei, Donghai et al.

Source: Applied Physics Letters; 5/11/2026, Vol. 128 Issue 19, p1-7, 7p

Nature of Interatomic Bonding in Controlling the Mechanical Properties of Calcium Silicate Hydrates.

Authors: Dharmawardhana, Chamila Bakare, Morayo Misra, Anil et al.

Source: Journal of the American Ceramic Society. Jun2016, Vol. 99 Issue 6, p2120-2130. 11p.

Subjects: Interatomic angles, Calcium silicate hydrate, Phase transitions, Construction industry, Electronic structure, Hydrogen bonding

Effect of interatomic potential on the energetics of hydrogen and helium-vacancy complexes in bulk, or near surfaces of tungsten.

Authors: Yang, L. Bergstrom, Z.J. Wirth, B.D.

Source: Journal of Nuclear Materials. Dec2018, Vol. 512, p357-370. 14p.

Subjects: Interatomic angles, Helium, Hydrogen bonding, Binding energy, Molecular structure

i-PI 2.0: A universal force engine for advanced molecular simulations.

Authors: Kapil, Venkat Rossi, Mariana Marsalek, Ondrej et al.

Source: Computer Physics Communications. Mar2019, Vol. 236, p214-223. 10p.

Subjects: Interatomic angles, Electronic structure, Thermodynamics, Phase transitions, Programming languages

Efficient embedded atom method interatomic potential for graphite and carbon nanostructures.

Authors: Zalizniak, V. E. Zolotov, O. A.

Source: Molecular Simulation. Nov2017, Vol. 43 Issue 17, p1480-1484. 5p.

Subjects: Interatomic angles, Effect of radiation on graphite, Carbon nanotubes, Nanotubes, Nanostructured materials synthesis, Molecular dynamics, Stability (Mechanics)

Nitroxoline Molecule: Planar or Not? A Story of Battle between π-π Conjugation and Interatomic Repulsion.

Authors: Tikhonov, Denis S. Sharapa, Dmitry I. Otlyotov, Arseniy A. et al.

Source: Journal of Physical Chemistry A. 2/15/2018, Vol. 122 Issue 6, p1691-1701. 11p.

Subjects: Bioconjugates, Interatomic angles, Conformational analysis, Electron diffraction, Solid state chemistry

An existence criterion for low-dimensional materials.

Authors: Chen, Jiapeng Wang, Biao Hu, Yangfan

Source: Journal of the Mechanics & Physics of Solids. Oct2017, Vol. 107, p451-468. 18p.

Subjects: Low-dimensional topology, Interatomic angles, Lattice theory, Graphene, Temperature

An embedded atom method interatomic potential for the zirconium-iron system.

Authors: Saidi, P. Dai, C. Power, T. et al.

Source: Computational Materials Science. Jun2017, Vol. 133, p6-13. 8p.

Subjects: Interatomic angles, Molecular dynamics, Monte Carlo method, Zirconium alloys, Iron alloys, Ab initio quantum chemistry methods

Interatomic potential for the NiTi alloy and its application.

Authors: Ren, Guowu Sehitoglu, Huseyin

Source: Computational Materials Science. Oct2016, Vol. 123, p19-25. 7p.

Subjects: Interatomic angles, Nickel-titanium alloys, Phase transitions, Strains & stresses (Mechanics), Chemical processes

A new interatomic pair potential for the modeling of crystalline Li2SiO3.

Authors: Ma, Sheng-Gui Shen, Yan-Hong Kong, Xiang-Gang et al.

Source: Materials & Design. Mar2017, Vol. 118, p218-225. 8p.

Subjects: Interatomic angles, Lithium compounds, Chemical potential, Elastic constants, Mechanical behavior of materials

Anharmonic correlated Debye model high-order expanded interatomic effective potential and Debye-Waller factors of bcc crystals.

Authors: Van Hung, Nguyen Hue, Trinh Thi Khoa, Ha Dang et al.

Source: Physica B. Dec2016, Vol. 503, p174-178. 5p.

Subjects: Anharmonic oscillator, Interatomic angles, Potential theory (Physics), X-ray absorption, Many-body problem

First‐principles study in an inter‐granular glassy film model of silicon nitride.

Authors: Ching, Wai‐Yim Yoshiya, Masato Adhikari, Puja et al.

Source: Journal of the American Ceramic Society; Jul2018, Vol. 101 Issue 7, p2673-2688, 14p, 2 Color Photographs, 2 Charts, 6 Graphs, 1 Map

The E3Σ+(63S1)-state interatomic potential of CdAr in the long range region revisited: A new method for bond length adjustment.

Authors: Urbańczyk, T. Koperski, J.

Source: Chemical Physics Letters. Nov2015, Vol. 640, p82-86. 5p.

Subjects: Interatomic angles, Cadmium compounds, Chemical bond lengths, Vibrational constants, Excitation spectrum

Non-equilibrium properties of interatomic potentials in cascade simulations in tungsten.

Authors: Sand, A.E. Dequeker, J. Becquart, C.S. et al.

Source: Journal of Nuclear Materials. Mar2016, Vol. 470, p119-127. 9p.

Subjects: Interatomic angles, Radiation damage, Non-equilibrium reactions, Tungsten, Neutron irradiation, Density functional theory

New interatomic potentials for studying the behavior of noble gas atoms in tungsten.

Authors: Zhou, Fen Fang, Jingzhong Deng, Huiqiu et al.

Source: Journal of Nuclear Materials. Dec2015 Part 1, Vol. 467, p398-405. 8p.

Subjects: Interatomic angles, Noble gases, Tungsten, Tetrahedral molecules, Simulation methods & models

Interatomic Fe-H potential for irradiation and embrittlement simulations.

Authors: Kuopanportti, Pekko Hayward, Erin Fu, Chu-Chun et al.

Source: Computational Materials Science. Jan2016, Vol. 111, p525-531. 7p.

Subjects: Interatomic angles, Iron compounds, Hydrogen analysis, Potential theory (Physics), Iron alloys, Embrittlement, Materials science

Canonical Force Distributions in Pairwise Interatomic Interactions from the Perspective of the Hellmann-Feynman Theorem.

Authors: Walton, Jay R. Rivera-Rivera, Luis A. Lucchese, Robert R. et al.

Source: Journal of Physical Chemistry A. 5/26/2016, Vol. 120 Issue 20, p3718-3725. 8p.

Subjects: Interatomic angles, Hellmann-Feynman theorem, Van der Waals forces, Canonical transformations, Coulomb functions

Interatomic potentials of the heavy van der Waals dimer Hg2: A “test-bed” for theory-to-experiment agreement.

Authors: Krośnicki, M. Strojecki, M. Urbańczyk, T. et al.

Source: Physics Reports. Aug2015, Vol. 591, p1-31. 31p.

Subjects: Interatomic angles, Van der Waals forces, Dimers, Mercury (Element), Energy levels (Quantum mechanics), Perturbation theory