Mineral Structure Energetics and Modeling
{'Code': '06030107', 'Directorate': {'Abbreviation': 'GEO', 'LongName': 'Directorate For Geosciences'}, 'Division': {'Abbreviation': 'EAR', 'LongName': 'Division Of Earth Sciences'}}
{'SignBlockName': 'Felicia Fauntleroy', 'PO_EMAI': None, 'PO_PHON': None}
This project represents a continuation of research previously                   supported by NSF grant EAR7920095, involving fundamental studies                of the structures and crystal chemistry of rock-forming minerals.               The experimental aspects of this program employ single-crystal                  diffraction methods, transmission electron microscopy, and                      spectroscopic methods to characterize the structures of                         geologically important low-symmetry complex structures.  The major              thrust of the current research will be to employ an essentially                 ionic model to simulate complex structures and calculate their                  energies.  These procedures permit the evaluation of the                        stabilities of particular structural configuations relative                     toalternatives, the examination of the response of a particular                 structure to changes of temperature, pressure, or composition, and              the examination of the mechanisms of phase transformations.  The                success of any particular modeling strategy depends on the                      veracity of the interionic pair potentials.  Depending on specific              objectives, these may be derived empirically by appropriate                     fitting to known structure data, or may be calculated ab initio                 from fundamental electron density-energy functionals through the                modified-electron-gas formalism.  Particular mineral systems of                 interest include pyroxenes, for which present MEG-derived                       potentials are inadequate; feldspars, particularly the P1 to I1                 anorthite transformation; and cordierite.//
{'FirstName': 'Charles', 'LastName': 'Burnham', 'PI_MID_INIT': 'W', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Charles W Burnham', 'EmailAddress': None, 'NSF_ID': '000320212', 'StartDate': '08/01/1988', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Harvard University', 'CityName': 'CAMBRIDGE', 'ZipCode': '021385366', 'PhoneNumber': '6174955501', 'StreetAddress': '1033 MASSACHUSETTS AVE STE 3', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Massachusetts', 'StateCode': 'MA', 'CONGRESSDISTRICT': '05', 'CONGRESS_DISTRICT_ORG': 'MA05', 'ORG_UEI_NUM': 'LN53LCFJFL45', 'ORG_LGL_BUS_NAME': 'PRESIDENT AND FELLOWS OF HARVARD COLLEGE', 'ORG_PRNT_UEI_NUM': None}
{'Name': None, 'CityName': None, 'StateCode': None, 'ZipCode': None, 'StreetAddress': None, 'CountryCode': None, 'CountryName': None, 'StateName': None, 'CountryFlag': None, 'CONGRESSDISTRICT': None, 'CONGRESS_DISTRICT_PERF': '""'}
{'Code': '1573', 'Text': 'Petrology and Geochemistry'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8720666.xml'}