Publications

@article{angel_uncertainties_2025,

title = {Uncertainties of recalculated bond lengths, angles and polyhedral volumes as implemented in the textitCrystal Palace program for parametric crystal structure analysis},

author = {Ross J. Angel and Mattia L. Mazzucchelli and Lisa Baratelli and Catherine F. Schweinle and Tonci Balić-Žunić and Javier Gonzalez-Platas and Matteo Alvaro},

url = {https://journals.iucr.org/paper?S2053273325002682},

doi = {10.1107/S2053273325002682},

issn = {2053-2733},

year  = {2025},

date = {2025-05-01},

urldate = {2025-05-01},

journal = {Acta Crystallographica Section A Foundations and Advances},

volume = {81},

number = {3},

pages = {202–210},

abstract = {Crystal Palace 

 is a new Windows program for Parametric Analysis of Least-squares and Atomic Coordination with Estimated standard uncertainties (e.s.u.'s). The primary purpose of the program is to organize the refined structures from parametric structural studies (as a function of pressure or temperature or a series of compositions) for analysis of the structural trends, and the production of tables for publication without the risks associated with manual editing. The program reads structural information from one or more crystallographic information format (cif) files. It organizes the data by finding the structurally equivalent atoms in each structure and therefore can correctly organize structural information even if atom names or site occupancies are different, or the atom lists in the cif files are ordered differently. A major shortcoming of cif files as currently used is that they do not contain the full variance–covariance matrix from the structure refinement, but only the uncertainties of the individual positional parameters. Without the covariance of positional parameters, the e.s.u.'s of bond lengths and angles cannot be determined. 

 Crystal Palace 

 uses symmetry to estimate the major contributions to the covariance of atomic coordinates and thus realistic uncertainties of bond lengths, angles and polyhedral volumes. 

 Crystal Palace 

 also calculates various polyhedral distortion parameters and rigid-body corrections to bond lengths.},

keywords = {Crystallography, Single-crystal X-ray diffraction, software development},

pubstate = {published},

tppubtype = {article}

}

@article{angel_garnet_2022,

title = {Garnet EoS: a critical review and synthesis},

author = {Ross J. Angel and Mattia Gilio and Mattia Mazzucchelli and Matteo Alvaro},

url = {https://doi.org/10.1007/s00410-022-01918-5},

doi = {10.1007/s00410-022-01918-5},

issn = {1432-0967},

year  = {2022},

date = {2022-05-01},

urldate = {2022-05-01},

journal = {Contributions to Mineralogy and Petrology},

volume = {177},

number = {5},

pages = {54},

abstract = {All available volume and elasticity data for the garnet end-members grossular, pyrope, almandine and spessartine have been re-evaluated for both internal consistency and for consistency with experimentally measured heat capacities. The consistent data were then used to determine the parameters of third-order Birch–Murnaghan EoS to describe the isothermal compression at 298 K and a Mie–Grüneisen–Debye thermal-pressure EoS to describe the PVT behaviour. In a full Mie–Grüneisen–Debye EoS, the variation of the thermal Grüneisen parameter with volume is defined as $$textbackslashgamma = textbackslashgamma _0textbackslashleft(textbackslashfracVV_0textbackslashright)textasciicircumq$$. For grossular and pyrope garnets, there is sufficient data to refine q which has a value of q = 0.8(2) for both garnets. For other garnets, the data do not constrain the value of q and we therefore refined a q-compromise version of the Mie–Grüneisen–Debye EoS in which both γ/V and the Debye temperature θ D are held constant at all P and T, leading to $$textbackslashleft( textbackslashraise0.7extextbackslashhbox$textbackslashpartial C_textbackslashtextV $ textbackslash!textbackslashmathordtextbackslashleft/ textbackslashvphantom textbackslashpartial C_textbackslashtextV  textbackslashpartial Ptextbackslashright.textbackslashkern-textbackslashnulldelimiterspace textbackslash!textbackslashlower0.7extextbackslashhbox$textbackslashpartial P$ textbackslashright)_textbackslashtextT = 0$$, parallel isochors and constant isothermal bulk modulus along an isochor. Final refined parameters for the q-compromise Mie–Grüneisen–Debye EoS are: PyropeAlmandineSpessartineGrossularV0 (cm3/mol)a113.13115.25117.92125.35K0T (GPa)169.3 (3)174.6 (4)177.57 (6)167.0 (2)$$Ktextasciicircumtextbackslashprime_0textbackslashtextT$$4.55 (5)5.41 (13)4.6 (3)5.07 (8)θ D0771 (28)862 (22)860 (35)750 (13)γ01.185 (12)1.16 (fixed)1.18 (3)1.156 (6)for pyrope and grossular, the two versions of the Mie–Grüneisen–Debye EoS predict indistinguishable properties over the metamorphic pressure and temperature range, and the same properties as the EoS based on experimental heat capacities. The biggest change from previously published EoS is for almandine for which the new EoS predicts geologically reasonable entrapment conditions for zircon inclusions in almandine-rich garnets.},

keywords = {Crystallography, Elastic thermobarometry, Elasticity, Garnet, Single-crystal X-ray diffraction, thermodynamics},

pubstate = {published},

tppubtype = {article}

}

@article{Alvaro2020,

title = {Fossil subduction recorded by quartz from the coesite stability field},

author = {M. Alvaro and M. L. Mazzucchelli and Ross John Angel and M. Murri and N. Campomenosi and M. Scambelluri and F. Nestola and A. Korsakov and A. A. Tomilenko and F. Marone and M. Morana},

url = {https://doi.org/10.1130/G46617.1},

doi = {10.1130/G46617.1},

issn = {19432682},

year  = {2020},

date = {2020-01-01},

urldate = {2020-01-01},

journal = {Geology},

volume = {48},

number = {1},

pages = {24--28},

abstract = {Metamorphic rocks are the records of plate tectonic processes whose reconstruction relies on correct estimates of the pressures and temperatures (P-T) experienced by these rocks through time. Unlike chemical geothermobarometry, elastic geobarometry does not rely on chemical equilibrium between minerals, so it has the potential to provide information on overstepping of reaction boundaries and to identify other examples of non-equilibrium behavior in rocks. Here we introduce a method that exploits the anisotropy in elastic properties of minerals to determine the unique P and T of entrapment from a single inclusion in a mineral host. We apply it to preserved quartz inclusions in garnet from eclogite xenoliths hosted in Yakutian kimberlites (Russia). Our results demonstrate that quartz trapped in garnet can be preserved when the rock reaches the stability field of coesite (the high-pressure and hightemperature polymorph of quartz) at 3 GPa and 850 °C. This supports a metamorphic origin for these xenoliths and sheds light on the mechanisms of craton accretion from a subducted crustal protolith. Furthermore, we show that interpreting P and T conditions reached by a rock from the simple phase identification of key inclusion minerals can be misleading.},

keywords = {Deviatoric stress, Elastic anisotropy, Elastic thermobarometry, petrology, Raman thermobarometry, Single-crystal X-ray diffraction},

pubstate = {published},

tppubtype = {article}

}

@article{Nestola2019,

title = {Diamond-inclusion system recording old deep lithosphere conditions at Udachnaya (Siberia)},

author = {Fabrizio Nestola and Gabriele Zaffiro and Mattia Luca Mazzucchelli and Paolo Nimis and Giovanni B. Andreozzi and Benedetta Periotto and Francesco Princivalle and Davide Lenaz and Luciano Secco and Leonardo Pasqualetto and Alla M. Logvinova and Nikolay V. Sobolev and Alessandra Lorenzetti and Jeffrey W. Harris},

url = {https://doi.org/10.1038/s41598-019-48778-x},

doi = {10.1038/s41598-019-48778-x},

issn = {2045-2322},

year  = {2019},

date = {2019-12-01},

urldate = {2019-12-01},

journal = {Scientific Reports},

volume = {9},

number = {1},

keywords = {Diamond, Elastic thermobarometry, equations of state, petrology, Single-crystal X-ray diffraction},

pubstate = {published},

tppubtype = {article}

}

@article{Anzolini2019,

title = {Depth of diamond formation obtained from single periclase inclusions},

author = {Chiara Anzolini and Fabrizio Nestola and Mattia Luca Mazzucchelli and Matteo Alvaro and Paolo Nimis and Andrea Gianese and Simone Morganti and Federica Marone and Marcello Campione and Mark T. Hutchison and Jeffrey W. Harris},

url = {https://pubs.geoscienceworld.org/gsa/geology/article/47/3/219/568391/Depth-of-diamond-formation-obtained-from-single},

doi = {10.1130/G45605.1},

issn = {0091-7613},

year  = {2019},

date = {2019-03-01},

urldate = {2019-03-01},

journal = {Geology},

volume = {47},

number = {3},

pages = {219--222},

keywords = {Diamond, Elastic thermobarometry, FEM, Finite element method, petrology, Single-crystal X-ray diffraction},

pubstate = {published},

tppubtype = {article}

}

@article{Scandolo2015ab,

title = {Thermal expansion behaviour of orthopyroxenes: the role of the Fe-Mn substitution},

author = {L. Scandolo and Mattia Luca Mazzucchelli and M. Alvaro and Fabrizio Nestola and F. Pandolfo and M. C. C Domeneghetti},

url = {https://doi.org/10.1180/minmag.2015.079.1.07},

doi = {10.1180/minmag.2015.079.1.07},

issn = {14718022},

year  = {2015},

date = {2015-01-01},

urldate = {2015-01-01},

journal = {Mineralogical Magazine},

volume = {79},

number = {1},

pages = {71--87},

keywords = {Crystallography, Elasticity, equations of state, Single-crystal X-ray diffraction, thermal expansion, thermodynamics},

pubstate = {published},

tppubtype = {article}

}

@article{Milani2015,

title = {Diamond–garnet geobarometry: The role of garnet compressibility and expansivity},

author = {Sula Milani and Fabrizio Nestola and Matteo Alvaro and Daria Pasqual and Mattia Luca Mazzucchelli and M C Domeneghetti and C A Geiger},

url = {http://www.sciencedirect.com/science/article/pii/S0024493715001097},

doi = {10.1016/j.lithos.2015.03.017},

year  = {2015},

date = {2015-01-01},

urldate = {2015-01-01},

journal = {Lithos},

volume = {227},

number = {0},

pages = {140--147},

keywords = {Crystallography, Diamond, Elastic thermobarometry, equations of state, Experiments, Garnet, petrology, Raman thermobarometry, Single-crystal X-ray diffraction, thermal expansion, thermodynamics},

pubstate = {published},

tppubtype = {article}

}

@article{Alvaro2015,

title = {A new micro-furnace for in situ high-temperature single-crystal X-ray diffraction measurements},

author = {M. Alvaro and Ross John Angel and C. Marciano and S. Milani and L. Scandolo and Mattia Luca Mazzucchelli and G. Zaffiro and G. Rustioni and M. Briccola and M. C. Domeneghetti and F. Nestola},

url = {http://scripts.iucr.org/cgi-bin/paper?S1600576715011371},

doi = {10.1107/s1600576715011371},

issn = {1600-5767},

year  = {2015},

date = {2015-01-01},

urldate = {2015-01-01},

journal = {Journal of Applied Crystallography},

volume = {48},

number = {4},

pages = {1192--1200},

abstract = {A new micro-furnace equipped with an H-shaped resistance heater has been developed to conduct in situ single-crystal X-ray diffraction experiments at high temperature. The compact design of the furnace does not restrict access to reciprocal space out to 2θ = 60°. Therefore, unit-cell parameters and intensity data can be determined to a resolution of 0.71 Å with Mo radiation. The combined use of mineral phases with well characterized lattice expansion ( e.g. pure Si and SiO 2 quartz) and a small-diameter (0.025 mm) K-type thermocouple allowed accurate temperature calibration from room temperature to about 1273 K and consequent evaluation of thermal gradients and stability. The new furnace design allows temperatures up to about 1273 K to be reached with a thermal stability better than ±5 K even at the highest temperatures. Measurements of the lattice thermal expansion of pure silicon (Si), pure synthetic grossular garnet (Ca 3 Al 2 Si 3 O 12 ) and quartz (SiO 2 ) are presented to demonstrate the performance of the device. Its main advantages and limitations and important considerations for using it to perform high-temperature diffraction measurements are discussed.},

keywords = {Crystallography, Experiments, Single-crystal X-ray diffraction, thermal expansion},

pubstate = {published},

tppubtype = {article}

}