Molecular Dynamics Simulation of Surface Problems (Materials Research)
{'Code': '01090000', 'Directorate': {'Abbreviation': 'O/D', 'LongName': 'Office Of The Director'}, 'Division': {'Abbreviation': 'OISE', 'LongName': 'Office Of Internatl Science &Engineering'}}
{'SignBlockName': 'Christine French', 'PO_EMAI': None, 'PO_PHON': None}
This award supports a cooperative research program involving                    Professor Ivan K. Schuller of the University of California, San                 Diego, and Professor Ricardo Ramirez of the Pontifical Catholic                 University of Chile, in Santiago.  The project involves use of                  modern computational techniques to study a variety of problems in               the fields of thin film and surface physics, including the                      epitaxial growth of different crystal types (face centered cubic                (fcc) and body centered cubic (bcc)), and the energetics and                    kinetics of hydrogen absorption on the surfaces of transition                   metals.  The equation of motion of the surface of an epitaxially                growing system will be solved using the computational technique of              Molecular Dynamics (MD).  The epitaxial system will consist of a                literal model of the top few atomic layers of a bcc substrate and               the related potential distributions, combined with a model of the               growing fcc layers.  Particular attention will be paid to the                   effect of the starting orientation on the final results.  The                   hydrogen-surface behavior problem will be approached by setting up              a model of a stable fcc crystal which will be given a surface                   potential distribution approximating that of nickel.  A single                  hydrogen atom will then be allowed to interact with this crystal                via a suitably chosen potential and the MD of the combined system               will be analyzed to study diffusion properties, the energy                      distributions at subsurface sites, and kinetics.                                                                                                                This study represents an application of computer modeling, in                   particular the Molecular Dynamics method, to a class of important               problems in condensed matter physics.  The simulation of epitaxial              crystal growth could have important implications, for example, in               the production of new semiconductor materials and devices, yet                  theoretical approaches to this problem have been sparse.  Each of               the investigators brings complementary strength to this research,               with experimental and simulation expertise from the U.S. and                    theoretical expertise from Chile.  Numerical calculations will be               performed in both the U.S. and Chile, with elements of computer                 codes developed jointly.  The problems to be studied are of                     considerable scientific and technological importance, and the                   simulation results should be useful as tests for theories and                   guidelines for future experimentation.
{'FirstName': 'Ivan', 'LastName': 'Schuller', 'PI_MID_INIT': 'K', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Ivan K Schuller', 'EmailAddress': 'ischuller@ucsd.edu', 'NSF_ID': '000315571', 'StartDate': '10/01/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of California-San Diego', 'CityName': 'LA JOLLA', 'ZipCode': '920930021', 'PhoneNumber': '8585344896', 'StreetAddress': '9500 GILMAN DR', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'California', 'StateCode': 'CA', 'CONGRESSDISTRICT': '50', 'CONGRESS_DISTRICT_ORG': 'CA50', 'ORG_UEI_NUM': 'UYTTZT6G9DT1', 'ORG_LGL_BUS_NAME': 'UNIVERSITY OF CALIFORNIA, SAN DIEGO', 'ORG_PRNT_UEI_NUM': None}
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{'Code': '5926', 'Text': 'LATIN AMERICA, SDC'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8719950.xml'}