Lu Wencong

Chemometric methods applied to industrial optimization and materials optimal design

Abstract Based on the methods of multivariate data processing of the data records for complicated chemical reaction systems, computer software named `process analyzer and `materials research advisor has been built. The methods used include some new methods of pattern recognition, such as back-mapping methods, local-structure view and data transformation methods. These new computational techniques have been widely used in the chemical, petrochemical and metallurgical industries for industrial optimization and materials design with good results.

Regularities of formation of ternary intermetallic compounds - Part 1. Ternary intermetallic compounds between nontransition elements

Abstract The regularities of ternary intermetallic compound formation between nontransition metallic elements have been studied by the atomic parameter-pattern recognition method using Villars’s system of atomic parameters ( R sp , VE, and X MB ). It has been found that the representative points of ternary compound forming alloy systems and that of ternary alloy systems without a ternary compound are distributed in different regions in the multi-dimensional space spanned by the atomic parameters or their functions. A hyperpolyhedron model obtained by pattern-recognition methods can be used to describe the boundaries of the zone of ternary compound formation in multi-dimensional space, with good computerized prediction for ternary intermetallic compound formation.

Regularities of formation of ternary intermetallic compounds: Part 2. Ternary compounds between transition elements

Abstract Regularities of the ternary intermetallic compound formation between three transition elements are studied by the pattern recognition–atomic parameter method. The influences of VE, R sp and X MB on the formation of the ternary intermetallic compounds are investigated. The criteria of ternary compound formation in the late transition element-containing systems, early transition element-containing systems, systems containing both the early transition element and late transition element, and the systems containing Mn-group elements are found by pattern recognition methods.

Regularities of formation of ternary intermetallic compounds Part 4. Ternary intermetallic compounds between two nontransition elements and one transition element

Abstract Regularities in the formation of ternary intermetallic compounds consisting of one kind of transition element (T) and two kinds of nontransition elements (M, M′) have been studied by atomic parameter-pattern recognition methods. Some empirical criterions found are explained by the concepts of spd hybridization and charge transfer between the atoms of the constituent elements.

Software package "Materials Designer" and its application in materials research

A useful software, Materials Designer, has been built based on a series of new computation methods. It can be used to help scientists or engineers to solve a series of problems in research work, including the following applications: 1) to optimize the technological conditions in materials preparation, in order to achieve better performance of the products; and 2) to predict the properties and phase components of unknown materials. Examples of applications are described to show the usefulness of this software.