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Well-defined shapes of metal nanocrystals such as cube \cite{Im_2005}, octahedron \cite{Xia_2012}, icosahedron \cite{Xiong_2007}, triangular plate \cite{Lofton_2005} and five-fold twinned pentagonal wire \cite{Tsuji_2008} can be synthesized in the colloidal system.  A comprehensive review of shape-controlled solution-phase synthesis of metal nanocrystals is given by Xia et al. \cite{Xia_2008,Xia_2015}.  Although there numerous efforts to solidify the nucleation and growth mechanisms of these syntheses \cite{Lofton_2005,Mariscal_2012,Park_2013,Viswanath_2009,Liao_2014,Chang_2011,Murph_2015}, these mechanisms still remain elusive due to the lack of atomic resolution and quantitative data. This proposal describes how atomistic-scale simulation can be used to probe the nucleation and growth mechanisms.