First-principles investigations of arsenate doping into the ettringite lattice
暂无分享,去创建一个
[1] M. Nuruzzaman,et al. A DFT insight into structural, mechanical, elasto-acoustic, and anisotropic properties of AePdH3 (Ae = Ca, Sr, Ba) perovskites under pressure , 2023, Computational Condensed Matter.
[2] Abubaker H. Hamad,et al. Impacts of doping cadmium atoms on the mechanical properties of (n,0) zigzag SWCNTs: DFT approach , 2023, Diamond and Related Materials.
[3] Dengquan Wang,et al. Clarifying and quantifying the immobilization capacity of cement pastes on heavy metals , 2022, Cement and Concrete Research.
[4] J. W. Ju,et al. Insights into the thermal effect on the fracture toughness of calcium silicate hydrate grains: A reactive molecular dynamics study , 2022, Cement and Concrete Composites.
[5] Y. Qiao,et al. Effect of Mg(II), Mn(II), and Fe(II) doping on the mechanical properties and electronic structure of calcite , 2022, Materials Today Communications.
[6] Jason M. Munro,et al. How to analyse a density of states , 2022, Materials Today Electronics.
[7] Z. Ruan,et al. Effective reuse of red mud as supplementary material in cemented paste backfill: Durability and environmental impact , 2022, Construction and Building Materials.
[8] Ṣ. Uǧur,et al. Exploring the elastic, mechanical and anisotropic response of Ti-5Al-XSn alloys through DFT calculations , 2022, Chinese Journal of Physics.
[9] A. Chroneos,et al. DFT insights into the electronic structure, mechanical behaviour, lattice dynamics and defect processes in the first Sc-based MAX phase Sc2SnC , 2021, Scientific Reports.
[10] J. W. Ju,et al. New insights into the mechanism governing the elasticity of calcium silicate hydrate gels exposed to high temperature: A molecular dynamics study , 2021 .
[11] R. Yong,et al. Enhancement of cement-based solidification/stabilization of a lead-contaminated smectite clay. , 2021, Journal of hazardous materials.
[12] S. Kerisit,et al. Immobilizing Pertechnetate in Ettringite via Sulfate Substitution. , 2020, Environmental science & technology.
[13] Alexandra Bourdot,et al. Molecular simulation of the structure and elastic properties of ettringite and monosulfoaluminate , 2020, Cement and Concrete Research.
[14] K. Sasaki,et al. Spectroscopic and first-principles investigations of iodine species incorporation into ettringite: Implications for iodine migration in cement waste forms. , 2019, Journal of hazardous materials.
[15] Longke Bao,et al. Anisotropies in elastic properties and thermal conductivities of trigonal TM2C (TM = V, Nb, Ta) carbides , 2019 .
[16] Xiaohua Huang,et al. Analysis on the influence of Poisson’s ratio on brittle fracture by applying uni-bond dual-parameter peridynamic model , 2019 .
[17] N. Mitra,et al. Molecular level deformation mechanism of ettringite , 2019, Cement and Concrete Research.
[18] Yuancheng Li,et al. Immobilization potential and immobilization mechanism of arsenic in cemented paste backfill , 2019, Minerals Engineering.
[19] Yuancheng Li,et al. Comparison of arsenic immobilization properties among calcium silicate hydrate, ettringite, and friedel's salt in a slag‐based binder , 2018, Environmental Progress & Sustainable Energy.
[20] Y. Liu,et al. Alloying effect on phase stability, elastic and thermodynamic properties of Nb-Ti-V-Zr high entropy alloy , 2018, Intermetallics.
[21] Dongwei Li,et al. Waste solidification/stabilization of lead–zinc slag by utilizing fly ash based geopolymers , 2018, RSC advances.
[22] W. Ching,et al. Understanding the atomic and electronic origin of mechanical property in thaumasite and ettringite mineral crystals , 2018, Journal of the American Ceramic Society.
[23] Xiaobo Min,et al. Aromatic organoarsenic compounds (AOCs) occurrence and remediation methods. , 2018, Chemosphere.
[24] Yuancheng Li,et al. Co-treatment of flotation waste, neutralization sludge, and arsenic-containing gypsum sludge from copper smelting: solidification/stabilization of arsenic and heavy metals with minimal cement clinker , 2018, Environmental Science and Pollution Research.
[25] Yuancheng Li,et al. Utilization of red mud and Pb/Zn smelter waste for the synthesis of a red mud-based cementitious material. , 2018, Journal of hazardous materials.
[26] Kai Yang,et al. Immobilization of Cr(VI) by hydrated Portland cement pastes with and without calcium sulfate. , 2018, Journal of hazardous materials.
[27] T. Hirajima,et al. Selenite and selenate uptaken in ettringite: Immobilization mechanisms, coordination chemistry, and insights from structure , 2017 .
[28] Danni Zhang,et al. Spectroscopic and DFT study on the species and local structure of arsenate incorporated in gypsum lattice , 2017 .
[29] Shen‐gen Zhang,et al. The mechanisms of heavy metal immobilization by cementitious material treatments and thermal treatments: A review. , 2017, Journal of environmental management.
[30] P. Gamallo,et al. DFT study of the role of N- and B-doping on structural, elastic and electronic properties of α-, β- and γ-graphyne , 2017 .
[31] Xiaobo Min,et al. Stabilization of arsenic sludge with mechanochemically modified zero valent iron. , 2017, Chemosphere.
[32] S. Xue,et al. Combined and Relative Effect Levels of Perceived Risk, Knowledge, Optimism, Pessimism, and Social Trust on Anxiety among Inhabitants Concerning Living on Heavy Metal Contaminated Soil , 2016, International journal of environmental research and public health.
[33] Yuancheng Li,et al. Co-treatment of gypsum sludge and Pb/Zn smelting slag for the solidification of sludge containing arsenic and heavy metals. , 2016, Journal of environmental management.
[34] J. Plank,et al. Crystal growth of [Ca3Al(OH)6·12H2O]2·(SO4)3·2H2O (ettringite) under microgravity: On the impact of anionicity of polycarboxylate comb polymers , 2016 .
[35] D. Tunega,et al. Structural and spectroscopic characterization of ettringite mineral -combined DFT and experimental study , 2015 .
[36] S. Speziale,et al. Mechanical properties of ettringite and thaumasite—DFT and experimental study , 2015 .
[37] R. Ansari,et al. Structural and elastic properties characterization of Be and Mg doped boron nitride nanotubes using DFT calculations , 2015 .
[38] W. Goddard,et al. Microalloying Boron Carbide with Silicon to Achieve Dramatically Improved Ductility. , 2014, The journal of physical chemistry letters.
[39] G. Vaitheeswaran,et al. Computational Study of Structural, Electronic, and Optical Properties of Crystalline NH4N3 , 2012, 1311.1316.
[40] P. Monteiro,et al. Ettringite Strengthening at High Pressures Induced by the Densification of the Hydrogen Bond Network , 2012 .
[41] W. Goddard,et al. Development of a ReaxFF reactive force field for ettringite and study of its mechanical failure modes from reactive dynamics simulations. , 2012, The journal of physical chemistry. A.
[42] R. Haber,et al. Boron Carbide: Structure, Properties, and Stability under Stress , 2011 .
[43] Ke-wei Xu,et al. Mechanical stability and strength of a single Au crystal , 2008 .
[44] T. Duffy,et al. Single-crystal elastic constants of natural ettringite , 2008 .
[45] Mark R. Johnson,et al. Arsenate incorporation in gypsum probed by neutron, X-ray scattering and density functional theory modeling. , 2008, The journal of physical chemistry. A.
[46] Yan Zhang,et al. General compliance transformation relation and applications for anisotropic cubic metals , 2008 .
[47] D. Dermatas,et al. Evaluation of ettringite and hydrocalumite formation for heavy metal immobilization: literature review and experimental study. , 2006, Journal of hazardous materials.
[48] K. Pant,et al. Solidification/stabilization of arsenic containing solid wastes using portland cement, fly ash and polymeric materials. , 2006, Journal of hazardous materials.
[49] T. Phenrat,et al. A SEM and X-ray study for investigation of solidified/stabilized arsenic-iron hydroxide sludge. , 2005, Journal of hazardous materials.
[50] C. A. Johnson,et al. The solubility of selenate-AFt (3CaO·Al2O3·3CaSeO4·37.5H2O) and selenate-AFm (3CaO·Al2O3·CaSeO4·xH2O) , 2003 .
[51] A. Shraim,et al. A global health problem caused by arsenic from natural sources. , 2003, Chemosphere.
[52] C. E. Tommaseo,et al. Aqueous solubility diagrams for cementitious waste stabilization systems. 3. Mechanism of zinc immobilizaton by calcium silicate hydrate. , 2002, Environmental science & technology.
[53] C. Vipulanandan,et al. Solidification/stabilization of Cr(VI) with cement: Leachability and XRD analyses , 2000 .
[54] G. Waychunas,et al. Vibrational spectroscopy of functional group chemistry and arsenate coordinate in Ettringite , 1998 .
[55] D. Macphee,et al. Immobilization Science of Cement Systems , 1993 .
[56] D. Vanderbilt,et al. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.
[57] R. Hill. The Elastic Behaviour of a Crystalline Aggregate , 1952 .
[58] B. Shafei. Nano-scale characterization of elastic properties of AFt and AFm phases of hydrated cement paste , 2014 .
[59] Mark Tyrer,et al. Immobilisation of heavy metal in cement-based solidification/stabilisation: a review. , 2009, Waste management.
[60] D. Macphee,et al. Reactions between cement and As(III) oxide: The system CaOSiO2As2O3H2O at 25°C , 1997 .
[61] B. Scheetz,et al. Ettringite and CSH Portland cement phases for waste ion immobilization: A review , 1996 .