Pankaj Arvind Apte
B Tech, LIT, Nagpur, 1998
M Tech, IIT, Kanpur, 2000
Ph D, Ohio State University, Dec. 2005
Post-doc, University of Nebraska-Lincoln, Jan.-Dec. 2006
Phone: +91-512-2597457(O) +91-512-2598606(R)
general, our research focuses on thermodynamic aspects
of phase transitions such as phase coexistence lines,
free energy barrier of nucleation, and crystal-melt
interfacial free energy. We have developed
simulation methodologies to calculate melting
temperature and sublimation temperature of single
component and binary systems. We aim to apply these
techniques to complex molecular potentials to explore
the effects of different molecular features on the phase
diagram and to study the relative stability of crystal
phases. We are also interested in the calculation of
crystal-melt interfacial energy and its anisotropy.
Our recent calculations indicate that anisotropy of
crystal-melt interfacial energy of silicon plays a
crucial role in Czocharlski method, which is a standard
industrial method for the production of silicon
crystals. Another area of interest is computation of
free energy barrier of nucleation by density functional
theory and Monte-Carlo simulation.
Gold Medal, B. Tech., Nagpur University (1998).
Outstanding graduate student award for academic achievement, OSU Department of Chemical Engineering (2005).
Nandlal Pingua and P. A. Apte “Increase in local crystalline order across the limit of stability leads to cubic-hexagonal stacking in supercooled monatomic (mW) water” Journal of Chemical Physics 149 (2018), 074506[LINK]
Anil Mangla, Goutam Deo, and P. A. Apte "NiFe local ordering in segregated Ni3Fe alloys: A simulation study using Angular Dependent Potential" Computational Materials Science 153C (2018), 449-460[LINK]
A. K. Gautam, Nandlal Pingua, Aashish Goyal, and P. A. Apte "Dynamical instability causes the demise of a supercooled tetrahedral liquid" Journal of Statistical Physics 168 (2017), 1302-1318.
P. A. Apte, N. Pingua, A. K. Gautam, Uday Kumar, S. Y. Willow, X. C. Zeng, and B. D. Kulkarni, "The freezing tendency towards 4-coordinated amorphous network causes increase in heat capacity of supercooled Stillinger-Weber silicon" RSC Advances 5 (2015), 44679-44686.[Download]
J. Wang, P. A. Apte, J. Morris, X. C. Zeng,
"Freezing Point and Solid-Liquid Interfacial Free Energy of Stockmayer Dipolar Fluids: A Molecular Dynamics Simulation Study" Journal of Chemical Physics, 139 (2013), 114705.
P. A. Apte and A. K. Gautam,
“Nonmonotonic dependence of the absolute entropy on temperature in supercooled Stillinger-Weber silicon”
, Journal of Statistical Physics, 149 (2012), 551-567, 2012.
P. A. Apte,
"Efficient computation of free energy of crystal phases due to external potentials by error-biased
Bennett acceptance ratio method", Journal of Chemical Physics, 132 (2010), 084101.
P. A. Apte and X. C. Zeng,
"Anisotropy of crystal-melt interfacial free energy of silicon by
simulation", Appl. Phys. Lett., 92 (2008), 221903.
P. A. Apte and I. Kusaka, "Direct calculation of solid-vapor coexistence points by thermodynamic integration: Application to single component and binary systems,"Journal of Chemical Physics, 124 (2006), 184106.
P. A. Apte
and I. Kusaka, "Evaluation of translational free energy in a melting temperature calculation by simulation",Physical Review E, 73 (2006), 016704.
P. A. Apte
and I. Kusaka, "Direct calculation of solid-liquid coexistence points of a binary mixture by thermodynamic
integration",Journal of Chemical Physics, 123 (2005), 194503.
P. A. Apte
and I. Kusaka, "Bubble nucleation in micellar solution: A density functional study",Journal of Chemical Physics, 121 (2004), 12532.