Abstract—The phase transformations in the Heusler alloys of Ni(Co)–Mn(Cr,C)–In and Ni(Co)–Mn(Cr,C)–Sn(Al) have been studied in this work using the density-functional theory. The possibility of martensitic phase transitions from the cubic L2₁-structure into tetragonal L1₀-state has been predicted, and the transition temperatures have been estimated. Energetically favorable magnetic configurations, lattice parameters, and magnetic moments of austenite and martensite phases have been determined. The Curie temperatures and elastic moduli of cubic phases of alloys have been calculated. In Ni–Mn–Sn alloys with Co addition, the effect of exchange-correlation functional on the ground state has been investigated.

摘要—本研究使用密度-密度法研究了Ni（Co）–Mn（Cr，C）–In和Ni（Co）–Mn（Cr，C）–Sn（Al）的Heusler合金中的相变。功能理论。已经预测了从立方L 2 ₁结构到四方L 1 ₀状态的马氏体相变的可能性，并且已经估计了转变温度。确定了在能量上有利的磁构型，晶格参数以及奥氏体和马氏体相的磁矩。已经计算出合金的立方相的居里温度和弹性模量。在添加了Co的Ni-Mn-Sn合金中，已经研究了交换相关功能对基态的影响。