American scientists created new materials using computer modeling techniques

American scientists created new materials using computer modeling techniques

Scientists from one of the Duke University (Pennsylvania, USA) research centers have managed over just few years to model and then to develop two new materials with pre-set properties.

Today, only about 5 percent of known inorganic compounds show magnetic properties. And scientists are keen to develop new materials in the lab to supplement them. This research firstly focussed on a family of materials called Heusler alloys, composed of atoms from three different elements arranged in one of three distinct atomic structures, that have great magnetic conductibility and demonstrate shape memory effect. At the beginning of the research, the total amount of  possible combinations was 236 115. Then, by using computer models of potential prototypes, the scientists analyzed the ability of the compound’s atoms for interaction, the energy amounts  required  and reactions to external magnetic fields. The short-list comprised only 14 “candidates” to be synthesized in laboratory conditions. As a result, two materials were eventually developed over the course of several years – Co₂MnTi and Mn₂PtPd. The first new material, Co2MnTi, combined cobalt, manganese, and titanium, could be heated up to 664° C while preserving its magnetic properties (while the Curie temperature – the point when the material loses its magnetism, for manganese is only 148° C). The second magnetic material, Mn2PtPd, mixes manganese, platinum, and palladium, computer predictions about its properties were extremely accurate, – is an antiferromagnet (meaning the material has no internal magnetic moment), making it largely applicable in hard drives, Random Access Memory (RAM), and magnetic field sensing devices.

However, what’s most important, despite the new materials, is the method of computer modeling itself, shoving high prediction rates for new materials, which will greatly accelerate the time and reduce the costs of innovative materials development.

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