Results 61 to 70 of about 8,521,646 (245)

Machine Learning a General-Purpose Interatomic Potential for Silicon

Physical Review X, 2018
The success of first-principles electronic-structure calculation for predictive modeling in chemistry, solid-state physics, and materials science is constrained by the limitations on simulated length scales and timescales due to the computational cost ...
Albert P. Bartók, James Kermode, Noam Bernstein, Gábor Csányi   +3 more
doaj   +1 more source

Lithium Niobate Electro-Optic Photonic Processor for Variational Quantum Eigensolver. [PDF]

Adv Sci (Weinh)
An integrated lithium‐niobate‐on‐insulator ququart processor implements an electro‐optically controlled photonic variational quantum eigensolver using single photons encoded in four path modes. Bell‐basis‐emulating ququart projective measurements reduce measurement settings while achieving chemical‐accuracy‐level molecular‐energy estimation.
Lee J, Park UJ, Choi M, Jang HS, Moon S, Hwang H, Seo MK, Ahn DH, Han SW, Kim YS, Kwon H, Jung H.   +11 more
europepmc   +2 more sources

Interatomic Potential of Diamond by Heitler-London Method [PDF]

, 1983
The subject of this study is to determine the interatomic potential of diamond which is a typical covalent crystal. The interatomic potential is calculated by Heitler-London method based on a proposed model.
112326, 112325, 森, 勇蔵, Mori, Yuzo, 広瀬, 喜久治, 遠藤, 勝義, Hirose, Kikuji, Endoh, Katsuyoshi, 90152008, 18304, 18305, 13215   +11 more
core   +1 more source

Phase Engineering of Nanomaterials (PEN): Evolution, Current Challenges, and Future Opportunities

Advanced Materials, EarlyView.
This review summarizes the synthesis, phase transition, advanced characterization spanning ex situ to in situ and operando techniques, and diverse applications of phase engineering of nanomaterials (PEN). It further outlines key challenges and future opportunities, such as phase stability, architecture control, and artificial intelligence (AI)‐driven ...
Ye Chen, Zhanxi Fan, Jingjie Ge, Qiyuan He, Zhuangchai Lai, Jiawei Liu, Chaoliang Tan, Hua Zhang   +7 more
wiley   +1 more source

Neural Network-Based Interatomic Potential for the Study of Thermal and Mechanical Properties of Siliceous Zeolites [PDF]

Molecular dynamics simulations of zeolites are commonly employed for the characterization of their framework dynamics and response to the application of temperature and pressure.
Luca, Brugnoli, Maxime, Ducamp, François-Xavier, Coudert   +2 more
core   +2 more sources

Deterministic Field‐Free Switching of Perpendicular Magnetization by Bulk Mirror Symmetry Broken Bi1−xSbx (012) with High Spin Hall Conductivity

Advanced Materials, EarlyView.
Crystal orientation and domain engineering enable bulk mirror symmetry breaking in Bi1−xSbx, resulting in ultralow current‐induced switching of perpendicular magnetization without an external field. By exploiting single‐domain Bi1−xSbx (012), the authors demonstrate an out‐of‐plane spin Hall conductivity of ∼1.12×105ℏ2eΩ−1m−1$ \sim \!1.12 \ensuremath ...
Seungwon Rho, Youngmin Lee, Jaeseok Huh, Jaehan Park, Hyeong‐Jun Son, Dowoo Pyeon, Mann‐Ho Cho   +6 more
wiley   +1 more source

Graphene Adhesion Mechanics on Iron Substrates: Insight from Molecular Dynamic Simulations

Crystals, 2019
The adhesion feature of graphene on metal substrates is important in graphene synthesis, transfer and applications, as well as for graphene-reinforced metal matrix composites.
Lu Wang, Jianfeng Jin, Peijun Yang, Yaping Zong, Qing Peng   +4 more
doaj   +1 more source

Toward Pore‐Engineered 3D‐Printed Materials for Sorption Water Harvesting, Interfacial Evaporation, and Radiative Cooling

Advanced Materials, EarlyView.
Water harvesting, radiative cooling, and interfacial solar evaporation are fundamentally governed by coupled heat, mass, and light transport processes. These processes are mediated by pore architecture, including pore size, connectivity, and hierarchical organization.
Dejan J. Trajkovski, Higgins M. Wilson, Abdallah Y. M. Ali, Jiaxing Xu, Ruzhu Wang, Primož Poredoš   +5 more
wiley   +1 more source

Atomistic Insights into Gradient Architecture Driven Strengthening in Additively Manufactured Cu–Ni Stepwise Graded Structures

Advanced Materials Interfaces, EarlyView.
Atomistic simulations reveal the interlayer mechanics of additively manufactured materials, showing how build direction and layer interfaces govern diffusion, defect evolution, and mechanical strength. Distinct anisotropic behavior arises from interface‐controlled deformation and dislocation activity, establishing critical links between microstructural
Rohit Singh, Jinoop Arackal Narayanan
wiley   +1 more source

Work conjugate pair of stress and strain in molecular dynamics

International Journal of Smart and Nano Materials, 2016
Certain stress and strain form a thermodynamic conjugate pair such that their strain energy equals to a scalar-valued potential energy. Different atomistic stresses and strains are analytically derived based on the work conjugate relation.
Leyu Wang, James D. Lee, Cing-Dao Kan
doaj   +1 more source