arXiv subjects

Zhi Deng

Publications and source records attributed to Zhi Deng.

44 records · Page 3Linked to original sources

arXiv2019

An Electrostatic Spectral Neighbor Analysis Potential (eSNAP) for Lithium Nitride

Machine-learned interatomic potentials based on local environment descriptors represent a transformative leap over traditional potentials based on rigid functional forms in terms of prediction accuracy. However, a challenge in their application to ionic systems is the treatment of long-ranged electrostatics. Here, we present a highly accurate electrostatic Spectral Neighbor Analysis Potential (eSNAP) for ionic $α$-\ce{Li3N}, a prototypical lithium superionic conductor of interest as a solid electrolyte or coating for rechargeable lithium-ion batteries. We show that the optimized eSNAP model substantially outperforms traditional Coulomb-Buckingham potential in the prediction of energies and forces, as well as various properties, such as lattice constants, elastic constants and phonon dispersion curves. We also demonstrate the application of eSNAP in long-time, large-scale Li diffusion studies in \ce{Li3N}, providing atomistic insights into measures of concerted ionic motion (e.g., the Haven ratio) and grain boundary diffusion. This work aims at providing an approach to developing quantum-accurate force fields for multi-component ionic systems under the SNAP formalism, enabling large scale atomistic simulations for such systems.

cond-mat.mtrl-sci↗

arXiv2018

Quantum-Accurate Spectral Neighbor Analysis Potential Models for Ni-Mo Binary Alloys and FCC Metals

In recent years, efficient inter-atomic potentials approaching the accuracy of density functional theory (DFT) calculations have been developed using rigorous atomic descriptors satisfying strict invariances, for example, to translation, rotation, permutation of homonuclear atoms, among others. In this work, we generalize the spectral neighbor analysis potential (SNAP) model to bcc-fcc binary alloy systems. We demonstrate that machine-learned SNAP models can yield significant improvements even over well-established, high-performing embedded atom method (EAM) and modified EAM (MEAM) potentials for fcc Cu and Ni. We also report on the development of a SNAP model for the fcc Ni-bcc Mo binary system by machine learning a carefully-constructed large computed data set of elemental and intermetallic compounds. We demonstrate that this binary Ni-Mo SNAP model can achieve excellent agreement with experiments in the prediction of Ni-Mo phase diagram as well as near-DFT accuracy in the prediction of many key properties such as elastic constants, formation energies, melting points, etc., across the entire binary composition range. In contrast, the existing Ni-Mo EAM has significant errors in the prediction of the phase diagram and completely fails in binary compounds. This work provides a systematic model development process for multicomponent alloy systems, including an efficient procedure to optimize the hyper-parameters in the model fitting, and paves the way to long-time, large-scale simulations of such systems.

cond-mat.mtrl-sci↗

arXiv2017

Accurate Force Field for Molybdenum by Machine Learning Large Materials Data

In this work, we present a highly accurate spectral neighbor analysis potential (SNAP) model for molybdenum (Mo) developed through the rigorous application of machine learning techniques on large materials data sets. Despite Mo's importance as a structural metal, existing force fields for Mo based on the embedded atom and modified embedded atom methods still do not provide satisfactory accuracy on many properties. We will show that by fitting to the energies, forces and stress tensors of a large density functional theory (DFT)-computed dataset on a diverse set of Mo structures, a Mo SNAP model can be developed that achieves close to DFT accuracy in the prediction of a broad range of properties, including energies, forces, stresses, elastic constants, melting point, phonon spectra, surface energies, grain boundary energies, etc. We will outline a systematic model development process, which includes a rigorous approach to structural selection based on principal component analysis, as well as a differential evolution algorithm for optimizing the hyperparameters in the model fitting so that both the model error and the property prediction error can be simultaneously lowered. We expect that this newly developed Mo SNAP model will find broad applications in large-scale, long-time scale simulations.

physics.comp-ph↗

arXiv2017

The first result on 76Ge neutrinoless double beta decay from CDEX-1 experiment

We report the first result on Ge-76 neutrinoless double beta decay from CDEX-1 experiment at China Jinping Underground Laboratory. A mass of 994 g p-type point-contact high purity germanium detector has been installed to search the neutrinoless double beta decay events, as well as to directly detect dark matter particles. An exposure of 304 kg*day has been analyzed. The wideband spectrum from 500 keV to 3 MeV was obtained and the average event rate at the 2.039 MeV energy range is about 0.012 count per keV per kg per day. The half-life of Ge-76 neutrinoless double beta decay has been derived based on this result as: T 1/2 > 6.4*10^22 yr (90% C.L.). An upper limit on the effective Majorana-neutrino mass of 5.0 eV has been achieved. The possible methods to further decrease the background level have been discussed and will be pursued in the next stage of CDEX experiment.

hep-ex↗

arXiv2015

Neutrino Physics with JUNO

The Jiangmen Underground Neutrino Observatory (JUNO), a 20 kton multi-purpose underground liquid scintillator detector, was proposed with the determination of the neutrino mass hierarchy as a primary physics goal. It is also capable of observing neutrinos from terrestrial and extra-terrestrial sources, including supernova burst neutrinos, diffuse supernova neutrino background, geoneutrinos, atmospheric neutrinos, solar neutrinos, as well as exotic searches such as nucleon decays, dark matter, sterile neutrinos, etc. We present the physics motivations and the anticipated performance of the JUNO detector for various proposed measurements. By detecting reactor antineutrinos from two power plants at 53-km distance, JUNO will determine the neutrino mass hierarchy at a 3-4 sigma significance with six years of running. The measurement of antineutrino spectrum will also lead to the precise determination of three out of the six oscillation parameters to an accuracy of better than 1\%. Neutrino burst from a typical core-collapse supernova at 10 kpc would lead to ~5000 inverse-beta-decay events and ~2000 all-flavor neutrino-proton elastic scattering events in JUNO. Detection of DSNB would provide valuable information on the cosmic star-formation rate and the average core-collapsed neutrino energy spectrum. Geo-neutrinos can be detected in JUNO with a rate of ~400 events per year, significantly improving the statistics of existing geoneutrino samples. The JUNO detector is sensitive to several exotic searches, e.g. proton decay via the $p\to K^++\barν$ decay channel. The JUNO detector will provide a unique facility to address many outstanding crucial questions in particle and astrophysics. It holds the great potential for further advancing our quest to understanding the fundamental properties of neutrinos, one of the building blocks of our Universe.

physics.ins-det↗

arXiv2015

A Transmissive X-ray Polarimeter Design For Hard X-ray Focusing Telescopes

The X-ray Timing and Polarization (XTP) is a mission concept for a future space borne X-ray observatory and is currently selected for early phase study. We present a new design of X-ray polarimeter based on the time projection gas chamber. The polarimeter, placed above the focal plane, has an additional rear window that allows hard X-rays to penetrate (a transmission of nearly 80% at 6 keV) through it and reach the detector on the focal plane. Such a design is to compensate the low detection efficiency of gas detectors, at a low cost of sensitivity, and can maximize the science return of multilayer hard X-ray telescopes without the risk of moving focal plane instruments. The sensitivity in terms of minimum detectable polarization, based on current instrument configuration, is expected to be 3% for a 1mCrab source given an observing time of 10^5 s. We present preliminary test results, including photoelectron tracks and modulation curves, using a test chamber and polarized X-ray sources in the lab.

astro-ph.IM↗

arXiv2014

Study of the material photon and electron background and the liquid argon detector veto efficiency of the CDEX-10 experiment

The China Dark Matter Experiment (CDEX) is located at the China Jinping underground laboratory (CJPL) and aims to directly detect the WIMP flux with high sensitivity in the low mass region. Here we present a study of the predicted photon and electron backgrounds including the background contribution of the structure materials of the germanium detector, the passive shielding materials, and the intrinsic radioactivity of the liquid argon that serves as an anti-Compton active shielding detector. A detailed geometry is modeled and the background contribution has been simulated based on the measured radioactivities of all possible components within the GEANT4 program. Then the photon and electron background level in the energy region of interest (<10^-2 events kg-1 day-1 keV-1 (cpkkd)) is predicted based on Monte Carlo simulations. The simulated result is consistent with the design goal of CDEX-10 experiment, 0.1 cpkkd, which shows that the active and passive shield design of CDEX-10 is effective and feasible.

physics.ins-det↗

arXiv2013

Introduction of the CDEX experiment

Weakly Interacting Massive Particles (WIMPs) are the candidates of dark matter in our universe. Up to now any direct interaction of WIMP with nuclei has not been observed yet. The exclusion limits of the spin-independent cross section of WIMP-nucleon which have been experimentally obtained is about 10^{-7}pb at high mass region and only 10^{-5}pb} at low mass region. China Jin-Ping underground laboratory CJPL is the deepest underground lab in the world and provides a very promising environment for direct observation of dark matter. The China Dark Matter Experiment (CDEX) experiment is going to directly detect the WIMP flux with high sensitivity in the low mass region. Both CJPL and CDEX have achieved a remarkable progress in recent two years. The CDEX employs a point-contact germanium semi-conductor detector PCGe whose detection threshold is less than 300 eV. We report the measurement results of Muon flux, monitoring of radioactivity and Radon concentration carried out in CJPL, as well describe the structure and performance of the 1 kg PCGe detector CDEX-1 and 10kg detector array CDEX-10 including the detectors, electronics, shielding and cooling systems. Finally we discuss the physics goals of the CDEX-1, CDEX-10 and the future CDEX-1T detectors.

physics.ins-det↗