Results 21 to 30 of about 1,439 (210)

Ab initiophase diagram of iridium

Physical Review B, 2016
The phase diagram of iridium is investigated using the Z methodology. The Z methodology is a technique for phase diagram studies that combines the direct Z method for the computation of melting curves and the inverse Z method for the calculation of solid-solid phase boundaries.
Burakovsky, L., Burakovsky, N., Cawkwell, M. J., Preston, D. L., Errandonea, D., Simak, Sergey   +5 more
openaire   +3 more sources

Ab initio study of phase stability in doped TiO2 [PDF]

Computational Mechanics, 2012
Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase exhibited a moderate margin of stability of ~ 3 meV relative to the anatase phase in pristine material.
Hanaor, DAH, Assadi, M, Li, S, Yu, A, Sorrell, CC, Al Assadi, Hussein   +5 more
openaire   +3 more sources

Three-beam convergent-beam electron diffraction for measuring crystallographic phases

IUCrJ, 2018
Under almost all circumstances, electron diffraction patterns contain information about the phases of structure factors, a consequence of the short wavelength of an electron and its strong Coulombic interaction with matter.
Yueming Guo, Philip N. H. Nakashima, Joanne Etheridge   +2 more
doaj   +1 more source

Direct Phasing of Finite Crystals Illuminated with a Free-Electron Laser

Physical Review X, 2015
It has been suggested that the extended intensity profiles surrounding Bragg reflections that arise when a series of finite crystals of varying size and shape are illuminated by the intense, coherent illumination of an x-ray free-electron laser may ...
Richard A. Kirian, Richard J. Bean, Kenneth R. Beyerlein, Miriam Barthelmess, Chun Hong Yoon, Fenglin Wang, Flavio Capotondi, Emanuele Pedersoli, Anton Barty, Henry N. Chapman   +9 more
doaj   +1 more source

Detection of collective optic excitations in molten NaI

Condensed Matter Physics, 2019
High-resolution inelastic x-ray scattering measurements were carried out on molten NaI near the melting point at 680°C at SPring-8. Small and damped indications of longitudinal optic excitation modes were observed on the tails of the longitudinal ...
S. Hosokawa, M. Inui, T. Bryk, I. Mryglod, W.-C. Pilgrim, Y. Kajihara, K. Matsuda, Y. Ohmasa, S. Tsutsui   +8 more
doaj   +1 more source

Understanding and Optimizing Li Substitution in P2‐Type Sodium Layered Oxides for Sodium‐Ion Batteries

Advanced Functional Materials, EarlyView.
This work explores Li‐substituted P2 layered oxides for Na‐ion batteries by crystallographic and electrochemical studies. The effect of lithium on superstructure orderings, on phase transitions during synthesis and electrochemical cycling and on the interplay of O‐ versus TM‐redox is revealed via various advanced techniques, including semi‐simultaneous 
Mingfeng Xu, Giovanni Gammaitoni, Michael Häfner, Eduardo Villalobos‐Portillo, Carlo Marini, Matteo Bianchini   +5 more
wiley   +1 more source

Ab Initio Study on 3D Anisotropic Ferroelectric Switching Mechanism and Coercive Field in HfO2 and ZrO2

Advanced Functional Materials, EarlyView.
This study uncovers a new switching mechanism in HfO2 and ZrO2, where the absence of a non‐polar layer along the a‐direction induces interaction between polar layers. Consequently, the switching barriers for growth are lower than those for nucleation in this direction, leading to a size‐dependent coercive field that matches experimental observations ...
Kun Hee Ye, Taeyoung Jeong, Seungjae Yoon, Dohyun Kim, Yunjae Kim, Cheol Seong Hwang, Jung‐Hae Choi   +6 more
wiley   +1 more source

Low-resolution ab initio phasing: problems and advances [PDF]

Acta Crystallographica Section D Biological Crystallography, 2000
If only native amplitudes are used for structure determination, then additional `theoretical' information is necessary to determine their phases. For use in a phasing procedure, this information can be formulated as a selection criterion (figure of merit) which assigns a reliability weight to every trial phase set and distinguishes the closest ones to ...
V Y, Lunin, N L, Lunina, T E, Petrova, T P, Skovoroda, A G, Urzhumtsev, A D, Podjarny   +5 more
openaire   +2 more sources

Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications

Advanced Functional Materials, EarlyView.
Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai, Md Shakhawath Hossain, Nhat Minh Nguyen, Yongliang Chen, Chaohao Chen, Xiaoxue Xu, Quang Thang Trinh, Toan Dinh, Toan Trong Tran   +8 more
wiley   +1 more source

Single Pair of Weyl Points Evolve From Spin Group‐Protected Nodal Line in Half‐Metallic Ferromagnet V3S4

Advanced Functional Materials, EarlyView.
A spin group (SG)‐based mechanism is proposed to realize a single pair of Weyl points. PT‐symmetric nodal lines (NLs) persist under T‐breaking, protected by the combination of SG and P symmetry. When considering spin‐orbit coupling, the SG‐protected NL will split into Weyl points, which will also induce anomalous transport phenomena arising from ...
Shifeng Qian, Yao Zhang, Xiaowei Sheng, Xiuxian Yang, Gang Zhang, Junfeng Gao, Xiaotian Wang   +6 more
wiley   +1 more source