TY - JOUR

T1 - Atomistic insights into crystallization water in K-struvite: relevance to magnesium potassium phosphate cement

AU - Kasprzhitskii, Anton

AU - Kruglikov, Alexander

AU - Lazorenko, Georgy

N1 - This work was supported by the Russian Science Foundation (No. 24-79-10320, https://rscf.ru/en/project/24-79-10320/).

PY - 2026/12/15

Y1 - 2026/12/15

N2 - Potassium magnesium phosphate hexahydrate (K-struvite, MgKPO4·6H2O) is the primary hydration product of magnesium potassium phosphate cement (MKPC) and an important component of its hardened matrix. The role of crystallization water in this phase is often considered uniform, although local environments may differ. In this work, density functional theory calculations are used to characterize nonequivalent water sites in terms of their coordination, hydrogen-bonding environments, and electronic characteristics. The results reveal differences in the local geometry and electronic state of crystallization water, indicating that individual water molecules contribute differently to the stability of the K-struvite structure. Some sites exhibit stronger coordination and hydrogen-bond interactions, whereas others are associated with less strongly bound environments. These findings provide atomistic insight into structure-stability relationships in K-struvite and clarify the site-dependent role of crystallization water in maintaining the integrity of the hydrate structure.

AB - Potassium magnesium phosphate hexahydrate (K-struvite, MgKPO4·6H2O) is the primary hydration product of magnesium potassium phosphate cement (MKPC) and an important component of its hardened matrix. The role of crystallization water in this phase is often considered uniform, although local environments may differ. In this work, density functional theory calculations are used to characterize nonequivalent water sites in terms of their coordination, hydrogen-bonding environments, and electronic characteristics. The results reveal differences in the local geometry and electronic state of crystallization water, indicating that individual water molecules contribute differently to the stability of the K-struvite structure. Some sites exhibit stronger coordination and hydrogen-bond interactions, whereas others are associated with less strongly bound environments. These findings provide atomistic insight into structure-stability relationships in K-struvite and clarify the site-dependent role of crystallization water in maintaining the integrity of the hydrate structure.

KW - Chemically bonded phosphate ceramics

KW - Crystallization water

KW - DFT

KW - K-struvite

KW - Magnesium phosphate cement

UR - https://www.scopus.com/pages/publications/105052374311

UR - https://www.mendeley.com/catalogue/de3dbe24-6720-3082-87fe-b5c6b3ccc665/

U2 - 10.1016/j.cocom.2026.e01489

DO - 10.1016/j.cocom.2026.e01489

M3 - Article

VL - 49

JO - Computational Condensed Matter

JF - Computational Condensed Matter

SN - 2352-2143

M1 - e01489

ER -