TY - JOUR
T1 - Mechanical Properties of Chemically Modified Clay
AU - Gusmão, Marta S.S.
AU - Gopal, Priya
AU - Siloi, Ilaria
AU - Curtarolo, Stefano
AU - Fornari, Marco
AU - Nardelli, Marco Buongiorno
N1 - Funding Information:
The members of the AFLOW Consortium (http://www.aflow.org) acknowledge support by the DOD-ONR (N00014-15-1-2266, N00014-11-1-0136 and N00014-15-1-2863). The authors also acknowledge Duke University–Center for Materials Genomics. S.C. acknowledges the Alexander von Humbolt Foundation for financial support. We also acknowledge the Texas Advanced Computing Center (TACC) at the University of Texas Austin for providing HPC resources, and the CRAY corporation for computational assistance.
Publisher Copyright:
© 2019, The Author(s).
PY - 2019/12/1
Y1 - 2019/12/1
N2 - Serpentine clay minerals are found in many geological settings. The rich diversity, both in chemical composition and crystal structure, alters the elastic behavior of clay rocks significantly, thus modifying seismic and sonic responses to shaley sequences. Computation of the elastic properties is a useful tool to characterize this diversity. In this paper we use first principles methods to compare the mechanical properties of lizardite Mg3(Si2O5)(OH)4, a polymorph of serpentine family, with the new compounds derived by substituting Mg ions with isovalent elements from different chemical groups. New compounds are first selected according to chemical and geometrical stability criteria, then full elastic tensors, bulk and shear modulii, and acoustic velocities are obtained. Overall, the new compounds have a lower anisotropy and are less resistant to mechanical deformation compared to the prototype, thus providing valuable information regarding chemical composition and mechanical properties in these systems.
AB - Serpentine clay minerals are found in many geological settings. The rich diversity, both in chemical composition and crystal structure, alters the elastic behavior of clay rocks significantly, thus modifying seismic and sonic responses to shaley sequences. Computation of the elastic properties is a useful tool to characterize this diversity. In this paper we use first principles methods to compare the mechanical properties of lizardite Mg3(Si2O5)(OH)4, a polymorph of serpentine family, with the new compounds derived by substituting Mg ions with isovalent elements from different chemical groups. New compounds are first selected according to chemical and geometrical stability criteria, then full elastic tensors, bulk and shear modulii, and acoustic velocities are obtained. Overall, the new compounds have a lower anisotropy and are less resistant to mechanical deformation compared to the prototype, thus providing valuable information regarding chemical composition and mechanical properties in these systems.
UR - http://www.scopus.com/inward/record.url?scp=85072563458&partnerID=8YFLogxK
U2 - 10.1038/s41598-019-49972-7
DO - 10.1038/s41598-019-49972-7
M3 - Article
C2 - 31548556
AN - SCOPUS:85072563458
SN - 2045-2322
VL - 9
JO - Scientific Reports
JF - Scientific Reports
IS - 1
M1 - 13698
ER -