Simulation of the hard-sphere crystal--melt interface

@article{laird98, abstract = {In this work, we examine in detail the structure and dynamics of the face-centered cubic (100) and (111) crystal–melt interfaces for systems consisting of approximately 104 hard spheres using molecular dynamics simulation. A detailed analysis of the data is performed to calculate density, pressure, and stress profiles (on both fine and coarse scales), as well as profiles for the diffusion and orientational ordering. The strong dependence of the coarse-grained profiles on the averaging procedure is discussed. Calculations of 2-D density contours in the planes perpendicular to the interface show that the transition from crystal to fluid occurs over a relatively narrow region (over only 2–3 crystal planes) and that these interfacial planes consist of coexisting crystal- and fluidlike domains that are quite mobile on the time scale of the simulation. We also observe the creation and propagation of vacancies into the bulk crystal.}, author = {Davidchack, Ruslan L. and Laird, Brian B. }, citeulike-article-id = {3015853}, journal = {The Journal of Chemical Physics}, keywords = {crystals, hard-sphere, interface}, number = {22}, pages = {9452--9462}, posted-at = {2008-07-17 23:16:37}, priority = {0}, publisher = {AIP}, title = {Simulation of the hard-sphere crystal--melt interface}, url = {http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal\&id=JCPSA6000108000022009452000001\&idtype=cvips\&gifs=yes}, volume = {108}, year = {1998} }

TY - JOUR ID - laird98 L3 - citeulike-article-id:3015853 N2 - In this work, we examine in detail the structure and dynamics of the face-centered cubic (100) and (111) crystal–melt interfaces for systems consisting of approximately 104 hard spheres using molecular dynamics simulation. A detailed analysis of the data is performed to calculate density, pressure, and stress profiles (on both fine and coarse scales), as well as profiles for the diffusion and orientational ordering. The strong dependence of the coarse-grained profiles on the averaging procedure is discussed. Calculations of 2-D density contours in the planes perpendicular to the interface show that the transition from crystal to fluid occurs over a relatively narrow region (over only 2–3 crystal planes) and that these interfacial planes consist of coexisting crystal- and fluidlike domains that are quite mobile on the time scale of the simulation. We also observe the creation and propagation of vacancies into the bulk crystal. IS - 22 JF - The Journal of Chemical Physics EP - 9462 TI - Simulation of the hard-sphere crystal--melt interface PB - AIP VL - 108 SP - 9452 KW - crystals KW - hard-sphere KW - interface AU - Davidchack, Ruslan AU - Laird, Brian PY - 1998/// UR - http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000108000022009452000001&idtype=cvips&gifs=yes ER -