Research On New Metal Alloy Materials

A large number of metal elements exist in the nature,and the compounds they constitute have many excellent properties.They are widely used in production and life.Discovery of new intermetallic compounds has become the key to promoting technology.This article will use the atomic substitution method and crystal structure prediction technology,combined with first-principles calculation methods to find new intermetallic compounds,and study the mechanical properties of their materials,analyze their mechanical anisotropy,analyze the charge density distribution of new structural materials.It will provide strong data and theoretical support for the design and synthesis of new technical materials for subsequent researchers,and provide a reference for expanding the application scope of these new intermetallic compounds.In this dissertation,three intermetallic sub-compounds of titanium were found by atomic substitution.These are Hf₂Al Nb,Zr₂Al Ta,and Ti₂Al V.Through calculation found that their phonon spectrum has no virtual frequency in the entire Brillouin interval at 0 GPa.They also satisfy the criterion of the mechanical stability formula,these three intermetallic compounds are mechanically stable under a pressure of 0 GPa.In order to analyze the elasticity and anisotropy of these three intermetallic sub-compounds of titanium in more detail,this paper calculates their Young's modulus,Poisson's ratio,bulk modulus and shear modulus.The results are drawn as a direction-dependent graph and a two-dimensional representation of the elastic modulus.The three new titanium subgroup metals are obtained by analyzing the results of the elastic modulus and the two-dimensional graph of the elastic modulus and the elastic anisotropy factor.Inter-compounds are the conclusion of anisotropic materials.In order to compare the mechanical properties and anisotropy changes of these three intermetallic sub-compounds of titanium under high pressure,their elastic modulus at50 GPa and 100 GPa was also calculated and compared with the value of the elastic modulus of 0 GPa,It is concluded that the greater the pressure,the greater the anisotropy of these three titanium subgroup intermetallic compounds.In order to study the electron distribution of Hf₂Al Nb,Zr₂Al Ta and Ti₂Al V,this paper calculates and analyzes their electron state density distribution maps and finds that the electrons of the three intermetallic compounds Hf₂Al Nb,Zr₂Al Ta and Ti₂Al V on the Fermi surface are mainly provided by their d orbit.In this dissertation,the crystal structure prediction program CALYPSO software is used to search for a new intermetallic compound Pt₃Li-65,which belongs to a new type of Pt alloy.In order to study its performance,this paper calculates the elastic constant and elastic modulus of Pt₃Li-65 under 0-100 GPa pressure,The elastic anisotropy factor and the change of sound velocity in each plane and the Debye temperature of Pt₃Li-65.The change of elastic modulus was analyzed using the change of elastic constant under 0-100 GPa pressure.The calculation result of the elastic modulus under each pressure increases with the increase of pressure,and the calculation result of the anisotropy factor of Pt₃Li-65 also increases with the increase of pressure,which shows that the anisotropy of Pt₃Li-65 It also shows an increasing trend when the pressure increases.The calculation results of the Debye temperature of Pt₃Li-65 indicate that with the increase of pressure,the binding force of the covalent bond between atoms of Pt₃Li-65 Debye temperature increases.Finally,this paper calculates and analyzes their energy band diagrams and electronic state density distribution diagrams.It is concluded that Pt₃Li-65 is a metal conductor with good metal properties.The main DOS contribution of Pt₃Li-65 is the electronic contribution of Pt element d orbital..Through calculation and analysis,it is known that Pt₃Li-65 is a stable metal compound.In this dissertation,the atomic replacement method is used to replace the Li element in the compound with alkali metals,transition metals,alkaline earth metals,and some main group metal elements to obtain 37 Pt₃M-65.Intermetallic compounds,and then optimize these structures,and calculate their phonon spectrum,screening out Pt₃Mg-65,Pt₃Sr-65,Pt₃Sc-65,Pt₃Sn-65,Pt₃Bi-65 five stable new Pt intermetallics Compound.In order to compare the difficulty of the formation of these five new Pt intermetallic compounds,this paper calculates their heat of formation.From the calculation results,it is concluded that among the five new Pt intermetallic compounds,Pt₃Bi-65 is the easiest to form and Pt₃Sr-65 is the most difficult form.This paper also calculated the elastic modulus,elastic anisotropy factor,hardness,state density and energy band of these five new Pt intermetallic compounds at 0 GPa,50 GPa and 100 GPa.The calculation results show that these five Pt intermetallic compounds have Elastic anisotropy and metallicity,and Pt₃Bi-65 has the largest hardness among these five new Pt intermetallic compounds,and it is unstable under high pressure.Finally,through the analysis of the electronic properties of these five new Pt intermetallic compounds,we know that the electrons of these five metal materials on the Fermi surface are mainly provided by the d orbit of the Pt element.These findings can be used for future scientific research and preparation of metal compounds.Provide corresponding theory and data basis.Using first principles to calculate and study these new metal materials has obtained a series of excellent results.If these structures can be successfully prepared in experiments,they can be widely used in production and life.I believe that with the continuous development of science and technology With the rise of data simulation and artificial intelligence,the development of simulated materials and computational materials will be more and more rapid,providing more feasible theoretical basis for experimental preparation.