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Solving the Nernst-Planck Equation in Heterogeneous Porous Media With Finite Volume Methods: Averaging Approaches at Interfaces 期刊论文
WATER RESOURCES RESEARCH, 2020, 56 (3)
作者:  Tournassat, Christophe;  Steefel, Carl, I;  Gimmi, Thomas
收藏  |  浏览/下载:4/0  |  提交时间:2020/07/02
Observations of grain-boundary phase transformations in an elemental metal 期刊论文
NATURE, 2020, 579 (7799) : 375-+
作者:  Valente, Luis;  Phillimore, Albert B.;  Melo, Martim;  Warren, Ben H.;  Clegg, Sonya M.;  Havenstein, Katja;  Tiedemann, Ralph;  Illera, Juan Carlos;  Thebaud, Christophe;  Aschenbach, Tina;  Etienne, Rampal S.
收藏  |  浏览/下载:16/0  |  提交时间:2020/07/03

Atomic-resolution observations combined with simulations show that grain boundaries within elemental copper undergo temperature-induced solid-state phase transformation to different structures  grain boundary phases can also coexist and are kinetically trapped structures.


The theory of grain boundary (the interface between crystallites, GB) structure has a long history(1) and the concept of GBs undergoing phase transformations was proposed 50 years ago(2,3). The underlying assumption was that multiple stable and metastable states exist for different GB orientations(4-6). The terminology '  complexion'  was recently proposed to distinguish between interfacial states that differ in any equilibrium thermodynamic property(7). Different types of complexion and transitions between complexions have been characterized, mostly in binary or multicomponent systems(8-19). Simulations have provided insight into the phase behaviour of interfaces and shown that GB transitions can occur in many material systems(20-24). However, the direct experimental observation and transformation kinetics of GBs in an elemental metal have remained elusive. Here we demonstrate atomic-scale GB phase coexistence and transformations at symmetric and asymmetric [111 over bar ] tilt GBs in elemental copper. Atomic-resolution imaging reveals the coexistence of two different structures at sigma 19b GBs (where sigma 19 is the density of coincident sites and b is a GB variant), in agreement with evolutionary GB structure search and clustering analysis(21,25,26). We also use finite-temperature molecular dynamics simulations to explore the coexistence and transformation kinetics of these GB phases. Our results demonstrate how GB phases can be kinetically trapped, enabling atomic-scale room-temperature observations. Our work paves the way for atomic-scale in situ studies of metallic GB phase transformations, which were previously detected only indirectly(9,15,27-29), through their influence on abnormal grain growth, non-Arrhenius-type diffusion or liquid metal embrittlement.


  
Multicomponent Ionic Transport Modeling in Physically and Electrostatically Heterogeneous Porous Media With PhreeqcRM Coupling for Geochemical Reactions 期刊论文
WATER RESOURCES RESEARCH, 2019, 55 (12) : 11121-11143
作者:  Muniruzzaman, Muhammad;  Rolle, Massimo
收藏  |  浏览/下载:8/0  |  提交时间:2020/02/16
reactive transport modeling  charge interactions  clay systems  heterogeneity  Nernst-Planck equations  PhreeqcRM  
Multiphase reactivity of polycyclic aromatic hydrocarbons is driven by phase separation and diffusion limitations 期刊论文
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2019, 116 (24) : 11658-11663
作者:  Zhou, Shouming;  Hwang, Brian C. H.;  Lakey, Pascale S. J.;  Zuend, Andreas;  Abbatt, Jonathan P. D.;  Shiraiwa, Manabu
收藏  |  浏览/下载:9/0  |  提交时间:2019/11/27
phase state  ozone  indoor chemistry  bulk diffusion  kinetic modeling  
Model suggests sequestering CO2 in deep sea sediments might be viable option 新闻
来源平台:Science X network. 发布日期:2018
作者:  admin
收藏  |  浏览/下载:2/0  |  提交时间:2019/04/17
Multicomponent Diffusion in Natural Silicate Melts 项目
项目编号:1829822; 经费:140122(USD); 起止日期:2018 / dc_date_end
项目负责人:  Youxue Zhang
收藏  |  浏览/下载:0/0  |  提交时间:2019/04/11
Nernst-Planck-based Description of Transport, Coulombic Interactions, and Geochemical Reactions in Porous Media: Modeling Approach and Benchmark Experiments 期刊论文
WATER RESOURCES RESEARCH, 2018, 54 (4) : 3176-3195
作者:  Rolle, Massimo;  Sprocati, Riccardo;  Masi, Matteo;  Jin, Biao;  Muniruzzaman, Muhammad
收藏  |  浏览/下载:12/0  |  提交时间:2019/04/09
reactive transport modeling  multicomponent diffusion  Nernst-Planck equations  COMSOL-PHREEQC coupling  electrostatic interactions  flow-through experiments  
Experimental investigation of the impact of compound-specific dispersion and electrostatic interactions on transient transport and solute breakthrough 期刊论文
WATER RESOURCES RESEARCH, 2017, 53 (2)
作者:  Muniruzzaman, Muhammad;  Rolle, Massimo
收藏  |  浏览/下载:5/0  |  提交时间:2019/04/09
breakthrough curves  dispersion  multicomponent diffusion  flow-through experiments  Fickian and anomalous transport  mixing  
Phase exposure-dependent exchange 期刊论文
WATER RESOURCES RESEARCH, 2017, 53 (1)
作者:  Ginn, T. R.;  Schreyer, L. G.;  Zamani, K.
收藏  |  浏览/下载:6/0  |  提交时间:2019/04/09
mass transfer  anomalous transport  exposure time  kinetics  diffusion  
Collaborative Research: Resolving the Controversy of REE Diffusion in Olivine 项目
项目编号:1632754; 经费:16200(USD); 起止日期:2016 / dc_date_end
项目负责人:  Daniele Cherniak
收藏  |  浏览/下载:2/0  |  提交时间:2019/04/11