A computational framework for automation of point defect calculations
نویسندگان
چکیده
منابع مشابه
COMPUTATIONAL ENUMERATION OF POINT DEFECT CLUSTERS IN DOUBLE- LATTICE CRYSTALS
The cluster representation matrices have already been successfully used to enumerate close-packed vacancy clusters in all single-lattice crystals [I, 2]. Point defect clusters in double-lattice crystals may have identical geometry but are distinct due to unique atomic postions enclosing them. The method of representation matrices is extended to make it applicable to represent and enumerate ...
متن کاملcomputational enumeration of point defect clusters in double- lattice crystals
the cluster representation matrices have already been successfully used to enumerate close-packed vacancy clusters in all single-lattice crystals [i, 2]. point defect clusters in double-lattice crystals may have identical geometry but are distinct due to unique atomic postions enclosing them. the method of representation matrices is extended to make it applicable to represent and enumerate the ...
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2017
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2016.12.040